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name Structure Reference Source Properties Activities Metabolism

(6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

AlkaPlorer ID: AK028633

Synonym: None

IUPAC Name: (E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

Structure

SMILES: CC(C)C1=NC(N(C)S(C)(=O)=O)=NC(C2=CC=C(F)C=C2)=C1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O

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InChI: InChI=1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1

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InChIKey: BPRHUIZQVSMCRT-VEUZHWNKSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 481.5460000000002

TPSA？: 140.92

MolLogP？: 2.4017

Number of H-Donors: 3

Number of H-Acceptors: 7

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Canis lupus familiaris Plasma Fu nan None 10.1016/j.bmcl.2010.11.103
Cavia porcellus Cavia porcellus Activity -42.0 % 10.1021/jm070849r
Cavia porcellus Cavia porcellus Activity 100.0 mg kg-1 10.1021/jm800001n
Cavia porcellus Cavia porcellus Activity nan None 10.1021/jm800001n
Cavia porcellus Cavia porcellus ED50 9.3 mg.kg-1 10.1021/jm070849r
Cavia porcellus Cavia porcellus ED50 13.5 mg.kg-1 10.1016/j.bmcl.2010.11.103
Cavia porcellus Cavia porcellus ED50 54.0 mg.kg-1 10.1021/jm800001n
Cavia porcellus Cavia porcellus Ratio 1.9 None 10.1021/jm800001n
Cricetinae Hamster Activity -76.0 % 10.1016/j.bmcl.2007.08.004
Cricetinae Hamster Activity -46.0 % 10.1016/j.bmcl.2007.08.004
Homo sapiens Adenosine A1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A2a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Adenosine A3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-1a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2a adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2b adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Alpha-2c adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-1 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Beta-2 adrenergic receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bile salt export pump AC50 160000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Bradykinin B2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cannabinoid CB1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin A receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cholecystokinin B receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cyclooxygenase-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Cytochrome P450 2C8 Activity nan None None
Homo sapiens Cytochrome P450 3A4 Activity nan None None
Homo sapiens Delta opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine D3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Dopamine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Endothelin receptor ET-A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Equilibrative nucleoside transporter 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Estrogen receptor alpha AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Ghrelin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Glucocorticoid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Hepatocyte Drug uptake 8.0 pmol/min/mg 10.1016/j.bmcl.2010.11.103
Homo sapiens Hepatocyte Drug uptake 18.0 pmol/min 10.1021/jm2014887
Homo sapiens Hepatocyte Drug uptake 85.0 % 10.1016/j.bmcl.2010.11.103
Homo sapiens Hepatocyte Inhibition 81.0 % 10.1021/jm2014887
Homo sapiens HERG AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H1 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histamine H3 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Histone deacetylase 6 Inhibition -4.53 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 6.2 % 10.6019/CHEMBL4808148
Homo sapiens HMG-CoA reductase Activity 2.8 pmol/min 10.1124/dmd.110.035840
Homo sapiens HMG-CoA reductase IC50 3.1 nM 10.1016/j.bmcl.2007.05.096
Homo sapiens HMG-CoA reductase IC50 4.0 nM None
Homo sapiens HMG-CoA reductase IC50 5.0 nM 10.1016/j.bmcl.2004.12.042
Homo sapiens HMG-CoA reductase IC50 5.4 nM 10.1016/j.bmcl.2004.12.046
Homo sapiens HMG-CoA reductase Kd 17.0 nM 10.1021/jm7015057
Homo sapiens HMG-CoA reductase Ki 0.9 nM 10.1016/j.bmcl.2004.12.046
Homo sapiens HMG-CoA reductase Ki 71000.0 nM 10.1016/j.bmcl.2004.12.046
Homo sapiens Homo sapiens Activity 90.0 % 10.1021/jm800001n
Homo sapiens Homo sapiens CL 7.7 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL 11.0 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL 11.0 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 3.3 mL.min-1.kg-1 10.1021/jm900403j
Homo sapiens Homo sapiens CL_renal 3.3 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens Cmax 75.0 nM 10.1016/j.bmcl.2007.11.124
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 3.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Fa 0.5 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fabs 20.0 % 10.1124/dmd.110.034629
Homo sapiens Homo sapiens F_fraction 0.2 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.6 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.67 None 10.1021/jm901371v
Homo sapiens Homo sapiens Inhibition 29.9 % 10.1016/j.bmcl.2010.11.103
Homo sapiens Homo sapiens Inhibition 41.3 % 10.1016/j.bmcl.2010.11.103
Homo sapiens Homo sapiens Vdss 1.7 L.kg-1 10.1021/jm901371v
Homo sapiens Kappa opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Melanocortin receptor 3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Monoamine oxidase A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Motilin receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Mu opioid receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M2 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Muscarinic acetylcholine receptor M3 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuronal acetylcholine receptor protein alpha-4 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Neuropeptide Y receptor type 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Norepinephrine transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens PC-3 FC 0.491 None 10.1038/nchembio790
Homo sapiens Peroxisome proliferator-activated receptor gamma AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 3A AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 4D AC50 4156.9 nM 10.1038/s41467-023-40064-9
Homo sapiens Phosphodiesterase 6D Kd 1250.0 nM 10.1021/jm500632s
Homo sapiens Plasma Cmax 9.511 nM 10.1016/j.bmcl.2010.11.103
Homo sapiens Plasma Fu 0.17 None 10.1016/j.bmcl.2010.11.103
Homo sapiens Pregnane X receptor AC50 3600.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Pregnane X receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Progesterone receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 1a (5-HT1a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2a (5-HT2a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2b (5-HT2b) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 2c (5-HT2c) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin 3a (5-HT3a) receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Serotonin transporter AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Solute carrier organic anion transporter family member 1B1 FC 14.4 None 10.1016/j.bmcl.2010.11.103
Homo sapiens Solute carrier organic anion transporter family member 1B1 FC 69.6 None 10.1016/j.bmcl.2010.11.103
Homo sapiens Solute carrier organic anion transporter family member 1B1 Inhibition 71.4 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B1 Ratio 1.9 None 10.1124/dmd.110.034298
Homo sapiens Solute carrier organic anion transporter family member 1B1 Ratio 3.4 None 10.1124/dmd.110.034298
Homo sapiens Solute carrier organic anion transporter family member 1B3 Drug uptake nan None 10.1124/dmd.110.034298
Homo sapiens Solute carrier organic anion transporter family member 1B3 FC 3.7 None 10.1016/j.bmcl.2010.11.103
Homo sapiens Solute carrier organic anion transporter family member 1B3 FC 11.1 None 10.1016/j.bmcl.2010.11.103
Homo sapiens Solute carrier organic anion transporter family member 1B3 Inhibition 55.4 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 1B3 Ratio 16.0 None 10.1124/dmd.110.034298
Homo sapiens Solute carrier organic anion transporter family member 1B3 Ratio 25.0 None 10.1124/dmd.110.034298
Homo sapiens Solute carrier organic anion transporter family member 1B3 Ratio 35.0 None 10.1124/dmd.110.034298
Homo sapiens Solute carrier organic anion transporter family member 1B3 Ratio 39.0 None 10.1124/dmd.110.034298
Homo sapiens Solute carrier organic anion transporter family member 2B1 Drug uptake 2.951 uL 10.1039/C6MD00235H
Homo sapiens Solute carrier organic anion transporter family member 2B1 Drug uptake 5.79 % 10.1039/C6MD00235H
Homo sapiens Solute carrier organic anion transporter family member 2B1 Drug uptake 33.1 % 10.1039/C6MD00235H
Homo sapiens Solute carrier organic anion transporter family member 2B1 Drug uptake 39.8 % 10.1039/C6MD00235H
Homo sapiens Solute carrier organic anion transporter family member 2B1 Drug uptake nan None 10.1039/C6MD00235H
Homo sapiens Solute carrier organic anion transporter family member 2B1 FC 5.5 None 10.1016/j.bmcl.2010.11.103
Homo sapiens Solute carrier organic anion transporter family member 2B1 FC 6.6 None 10.1016/j.bmcl.2010.11.103
Homo sapiens Solute carrier organic anion transporter family member 2B1 Inhibition 51.2 % 10.1021/jm300212s
Homo sapiens Solute carrier organic anion transporter family member 2B1 Ratio 6.0 None 10.1124/dmd.110.034298
Homo sapiens Solute carrier organic anion transporter family member 2B1 Ratio 6.3 None 10.1124/dmd.110.034298
Homo sapiens Type-1 angiotensin II receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V1a receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Homo sapiens Vasopressin V2 receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Mesocricetus auratus Syrian golden hamster Inhibition -76.0 % 10.1016/j.bmcl.2010.11.103
Mesocricetus auratus Syrian golden hamster Inhibition -76.0 % 10.1021/jm070849r
Mesocricetus auratus Syrian golden hamster Inhibition -62.0 % 10.1016/j.bmcl.2007.11.124
Mesocricetus auratus Syrian golden hamster Inhibition -46.0 % 10.1021/jm070849r
Mus musculus Mus musculus Inhibition -82.4 % 10.1016/j.bmcl.2007.11.124
Mus musculus Mus musculus Inhibition -82.0 % 10.1016/j.bmc.2007.05.031
Mus musculus Mus musculus Inhibition -82.0 % 10.1016/j.bmcl.2007.05.096
Mus musculus Mus musculus Inhibition -82.0 % 10.1021/jm7015057
Plasmodium falciparum Plasmodium falciparum IC50 80000.0 nM 10.1128/aac.01469-08
Plasmodium falciparum Plasmodium falciparum IC90 205000.0 nM 10.1128/aac.01469-08
Plasmodium falciparum Plasmodium falciparum IC90 232000.0 nM 10.1128/aac.01469-08
Rattus norvegicus Androgen Receptor AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Cyclooxygenase-1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus GABA receptor alpha-1 subunit AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Glutamate (NMDA) receptor subunit zeta 1 AC50 30000.0 nM 10.1038/s41467-023-40064-9
Rattus norvegicus Hepatocyte Drug uptake 24.0 pmol/min/mg 10.1016/j.bmcl.2010.11.103
Rattus norvegicus Hepatocyte Drug uptake 97.0 % 10.1016/j.bmcl.2010.11.103
Rattus norvegicus Hepatocyte Drug uptake 218.0 pmol/min 10.1021/jm2014887
Rattus norvegicus Hepatocyte IC50 0.23 nM 10.1016/j.bmc.2007.05.031
Rattus norvegicus Hepatocyte IC50 0.23 nM 10.1021/jm7015057
Rattus norvegicus Hepatocyte IC50 0.27 nM 10.1016/j.bmcl.2007.05.096
Rattus norvegicus Hepatocyte IC50 0.27 nM 10.1016/j.bmcl.2007.11.124
Rattus norvegicus Hepatocyte IC50 0.3 nM 10.1016/j.bmcl.2010.11.103
Rattus norvegicus Hepatocyte IC50 0.3 nM 10.1021/jm070849r
Rattus norvegicus Hepatocyte IC50 0.6 nM 10.1021/jm800001n
Rattus norvegicus Hepatocyte Inhibition 96.0 % 10.1021/jm2014887
Rattus norvegicus HMG-CoA reductase IC50 2.1 nM 10.1016/j.bmcl.2007.08.004
Rattus norvegicus HMG-CoA reductase IC50 3.1 nM 10.1016/j.bmcl.2010.11.103
Rattus norvegicus HMG-CoA reductase IC50 3.1 nM 10.1021/jm070849r
Rattus norvegicus HMG-CoA reductase IC50 3.1 nM 10.1021/jm800001n
Rattus norvegicus HMG-CoA reductase IC50 3.6 nM 10.1016/j.bmc.2007.05.031
Rattus norvegicus HMG-CoA reductase IC50 3.7 nM 10.1016/j.bmcl.2007.11.124
Rattus norvegicus HMG-CoA reductase IC50 4.0 nM None
Rattus norvegicus L6 IC50 65.0 nM 10.1021/jm800001n
Rattus norvegicus L6 IC50 210.0 nM 10.1016/j.bmcl.2007.08.004
Rattus norvegicus L6 IC50 250.0 nM 10.1016/j.bmcl.2007.11.124
Rattus norvegicus L6 IC50 250.0 nM 10.1016/j.bmcl.2010.11.103
Rattus norvegicus L6 IC50 250.0 nM 10.1021/jm070849r
Rattus norvegicus L6 IC50 720.0 nM 10.1016/j.bmc.2007.05.031
Rattus norvegicus L6 IC50 720.0 nM 10.1021/jm7015057
Rattus norvegicus L6 Ratio IC50 108.0 None 10.1021/jm800001n
Rattus norvegicus L6 Ratio IC50 830.0 None 10.1016/j.bmcl.2010.11.103
Rattus norvegicus L6 Ratio IC50 3130.0 None 10.1016/j.bmc.2007.05.031
Rattus norvegicus Liver Drug uptake 7.1 umol/L 10.1124/dmd.111.042101
Rattus norvegicus Liver Fu 0.17 None 10.1016/j.bmcl.2010.11.103
Rattus norvegicus Liver Ratio 30.0 None 10.1016/j.bmcl.2010.11.103
Rattus norvegicus Liver microsomes IC50 3.6 nM 10.1021/jm7015057
Rattus norvegicus Plasma Fu 0.035 None 10.1124/dmd.111.042101
Rattus norvegicus Plasma Fu 0.06 None 10.1016/j.bmcl.2010.11.103
Rattus norvegicus Plasma Fu 0.12 None 10.1021/jm901371v
Rattus norvegicus Rattus norvegicus Activity 100.0 mg kg-1 10.1021/jm800001n
Rattus norvegicus Rattus norvegicus ED50 0.35 mg.kg-1 10.1021/jm800001n
Rattus norvegicus Rattus norvegicus Ratio 286.0 None 10.1021/jm800001n
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 FC 5.3 None 10.1016/j.bmcl.2010.11.103
Rattus norvegicus Solute carrier organic anion transporter family member 1A1 FC 8.2 None 10.1016/j.bmcl.2010.11.103
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 FC 8.6 None 10.1016/j.bmcl.2010.11.103
Rattus norvegicus Solute carrier organic anion transporter family member 1A4 FC 17.3 None 10.1016/j.bmcl.2010.11.103
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.05696 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.5399 None 10.1101/2020.04.03.023846
Sus scrofa Dipeptidyl peptidase IV IC50 nan None 10.1016/j.bmcl.2007.11.107
Sus scrofa Dipeptidyl peptidase IV Inhibition 4.0 % 10.1016/j.bmcl.2007.11.107
None ADMET Activity 20.0 % 10.1021/jm800001n
None ADMET Activity nan None 10.1124/dmd.112.050054
None ADMET CL 0.86 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 2.505 mL.min-1.kg-1 10.1124/dmd.111.042101
None ADMET CL 6.8 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 11.0 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET CL 24.17 mL.min-1.kg-1 10.1124/dmd.111.042101
None ADMET CL 27.9 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET CL 28.4 mL.min-1.kg-1 10.1021/acs.jmedchem.0c01033
None ADMET Drug uptake 5.8 microL/min/mg 10.1016/j.bmcl.2013.10.057
None ADMET Drug uptake 91.0 % 10.1016/j.bmcl.2013.10.057
None ADMET Drug uptake 158.0 microL/min/mg 10.1016/j.bmcl.2013.10.057
None ADMET Fu 0.000421 None 10.1021/acs.jmedchem.0c01033
None ADMET Fu 0.00155 None 10.1021/acs.jmedchem.0c01033
None ADMET Fu 0.00158 None 10.1021/acs.jmedchem.0c01033
None ADMET IC50 500000.0 nM 10.1124/dmd.112.050054
None ADMET MRT 2.6 hr 10.1124/dmd.108.020479
None ADMET Papp 0.5 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 0.89 10^-6 cm/s 10.1021/acs.jmedchem.0c01033
None ADMET Papp 0.9 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 6.8 ucm/s 10.1124/dmd.110.034629
None ADMET Papp 7.5 ucm/s 10.1124/dmd.110.034629
None ADMET Ratio 0.569 None 10.1021/acs.jmedchem.0c01033
None ADMET Ratio 0.588 None 10.1021/acs.jmedchem.0c01033
None ADMET Ratio 0.735 None 10.1021/acs.jmedchem.0c01033
None ADMET Ratio 7.9 None 10.1124/dmd.110.034629
None ADMET Ratio 10.0 None 10.1124/dmd.110.034629
None ADMET Ratio 15.9 None 10.1124/dmd.110.034629
None ADMET Ratio 50.0 None 10.1124/dmd.110.034629
None ADMET Ratio 82.0 None 10.1124/dmd.110.034629
None ADMET T1/2 2.0 hr 10.1124/dmd.108.020479
None ADMET Vdss 1.7 L.kg-1 10.1124/dmd.108.020479
None Hepatocyte CL 1.86 mL.min-1.kg-1 10.1124/dmd.111.042101
None Hepatocyte CL 3.3 uL.min-1.(10^6cells)-1 10.1124/dmd.112.045732
None Hepatocyte CL 46.58 mL.min-1.kg-1 10.1124/dmd.111.042101
None Hepatocyte CL 1657.0 uL.min-1.(10^6cells)-1 10.1124/dmd.112.045732
None Hepatocyte Drug excretion 40.0 % 10.1124/dmd.111.042101
None Hepatocyte Drug uptake 11.8 umol/L 10.1124/dmd.111.042101
None Hepatocyte Ratio 3130.0 None 10.1021/jm7015057
None Hepatocyte Ratio IC50 830.0 None 10.1021/jm070849r
None Hepatocyte Ratio IC50 926.0 None 10.1016/j.bmcl.2007.11.124
None Hepatotoxicity Hepatotoxicity nan None 10.1021/tx900326k
None Hepatotoxicity HepSE_bilirubinemia 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholecystitis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cholelithiasis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_cirrhosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_Combined Scores 2.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_elevated liver function tests 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic failure 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatic necrosis 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatitis 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_hepatomegaly 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_jaundice 1.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver disease 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver fatty 0.0 None 10.1371/journal.pcbi.1002310
None Hepatotoxicity HepSE_liver function tests abnormal 0.0 None 10.1371/journal.pcbi.1002310
None NON-PROTEIN TARGET Fu 0.12 None 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Hepatotoxicity (acute) 0.1 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (animal toxicity known) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (benign tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (granulomatous hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (mechanism) nan None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 % 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (moderate) 0.0 None 10.1016/s0399-8320(04)95062-2
None NON-PROTEIN TARGET Hepatotoxicity (time to onset) nan None 10.1016/s0399-8320(04)95062-2
None No relevant target LogD 0.1 None 10.1021/acs.jmedchem.0c01033
None No relevant target LogD 1.01 None 10.1016/j.bmcl.2010.11.103
None No relevant target LogP -0.37 None 10.1021/jm800001n
None No relevant target LogP 2.4 None 10.1021/jm800001n
None No relevant target pKa 4.3 None 10.1021/acs.jmedchem.0c01033
None Unchecked Activity -25.0 % 10.1016/j.bmcl.2007.05.096
None Unchecked Hepatotoxicity (acute) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (association with vascular disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (choleostasis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (chronic liver disease) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cirrhosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (comment) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (cytolytic) 1.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (malignant tumour) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (severe hepatitis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (steatosis) 0.0 None 10.1016/s0399-8320(04)95062-2
None Unchecked Hepatotoxicity (successful reintroduction) nan None 10.1016/s0399-8320(04)95062-2
None Unchecked IC50 0.23 nM 10.1016/j.bmcl.2007.08.004
None Unchecked IC50 250.0 nM 10.1016/j.bmcl.2007.05.096
None Unchecked Ratio 0.3 None 10.1016/j.bmcl.2007.11.124

Metabolism Information