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Auda

AlkaPlorer ID: AK322696

Synonym: None

IUPAC Name: 12-(1-adamantylcarbamoylamino)dodecanoic acid

Structure

SMILES: O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2

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InChI: InChI=1S/C23H40N2O3/c26-21(27)10-8-6-4-2-1-3-5-7-9-11-24-22(28)25-23-15-18-12-19(16-23)14-20(13-18)17-23/h18-20H,1-17H2,(H,26,27)(H2,24,25,28)

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InChIKey: XLGSEOAVLVTJDH-UHFFFAOYSA-N

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Reference

PubChem CID: 10069117

CAS: 479413-70-2

NPASS: NPC478615

Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 392.5840000000002

TPSA？: 78.43

MolLogP？: 5.240000000000005

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Canis lupus familiaris Canis familiaris AUC 0.4 10^4nM.min 10.1021/jm070270t
Canis lupus familiaris Canis familiaris AUC 20.28 ng.hr.mL-1 10.1016/j.bmcl.2006.07.009
Canis lupus familiaris Canis familiaris AUC 20.28 ng.hr.mL-1 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris AUC 20.49 ng.hr.mL-1 10.1016/j.bmcl.2009.01.069
Canis lupus familiaris Canis familiaris AUC 20.57 ng.hr.mL-1 10.1016/j.bmcl.2009.01.069
Canis lupus familiaris Canis familiaris Cmax 18.0 nM 10.1016/j.bmcl.2009.01.069
Canis lupus familiaris Canis familiaris Cp 0.0 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris Cp 0.86 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris Cp 1.17 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris Cp 1.61 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris Cp 6.12 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris Cp 6.97 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris Cp 13.39 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris Cp 20.43 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris Cp 26.31 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris Cp 30.69 nM 10.1016/j.bmcl.2006.07.073
Canis lupus familiaris Canis familiaris T1/2 2.9 hr 10.1016/j.bmcl.2009.01.069
Canis lupus familiaris Canis familiaris Tmax 0.5 hr 10.1016/j.bmcl.2009.01.069
Homo sapiens Acyl coenzyme A:cholesterol acyltransferase Activity 100.0 % 10.1016/j.bmc.2006.09.057
Homo sapiens Arachidonate 5-lipoxygenase IC50 107.0 nM 10.1021/jm301617j
Homo sapiens ATPase family AAA domain-containing protein 5 Potency 183.5 nM None
Homo sapiens Carboxylesterase 2 Activity 100.0 % 10.1016/j.bmc.2006.09.057
Homo sapiens DNA polymerase iota Potency 89125.1 nM None
Homo sapiens Epoxide hydratase Activity 3.9 % 10.1021/acs.jmedchem.2c00817
Homo sapiens Epoxide hydratase IC50 0.35 nM 10.1039/C6MD00395H
Homo sapiens Epoxide hydratase IC50 0.6 nM 10.1021/acs.jnatprod.1c00037
Homo sapiens Epoxide hydratase IC50 0.6 nM 10.1021/acs.jnatprod.8b00441
Homo sapiens Epoxide hydratase IC50 1.6 nM 10.1021/jm900725r
Homo sapiens Epoxide hydratase IC50 1.9 nM 10.1016/j.bmc.2021.116507
Homo sapiens Epoxide hydratase IC50 3.0 nM 10.1016/j.bmcl.2006.07.009
Homo sapiens Epoxide hydratase IC50 3.0 nM 10.1016/j.bmcl.2011.10.074
Homo sapiens Epoxide hydratase IC50 3.0 nM 10.1016/j.ejmech.2011.01.047
Homo sapiens Epoxide hydratase IC50 3.0 nM 10.1021/jm070270t
Homo sapiens Epoxide hydratase IC50 3.0 nM 10.1021/jm101087u
Homo sapiens Epoxide hydratase IC50 3.0 nM 10.1021/jm500262m
Homo sapiens Epoxide hydratase IC50 3.0 nM 10.1021/jm900634w
Homo sapiens Epoxide hydratase IC50 3.2 nM 10.1016/j.bmc.2006.09.057
Homo sapiens Epoxide hydratase IC50 6.5 nM 10.1007/s00044-013-0817-8
Homo sapiens Epoxide hydratase IC50 7.8 nM 10.1021/acs.jnatprod.7b00166
Homo sapiens Epoxide hydratase IC50 10.0 nM 10.1016/j.bmcl.2015.10.014
Homo sapiens Epoxide hydratase IC50 10.3 nM 10.1016/j.bmcl.2014.03.014
Homo sapiens Epoxide hydratase IC50 10.9 nM 10.1016/j.bmc.2015.09.003
Homo sapiens Epoxide hydratase IC50 16.0 nM 10.1021/acs.jmedchem.6b00173
Homo sapiens Epoxide hydratase IC50 59.0 nM 10.1016/j.ejmech.2016.04.015
Homo sapiens Epoxide hydratase IC50 68.0 nM 10.1016/j.bmcl.2013.02.048
Homo sapiens Epoxide hydratase IC50 69.0 nM 10.1016/j.bmc.2021.116216
Homo sapiens Epoxide hydratase IC50 69.0 nM 10.1016/j.ejmech.2019.04.030
Homo sapiens Epoxide hydratase IC50 100.0 nM 10.1016/j.bmc.2006.09.057
Homo sapiens Epoxide hydratase IC50 100.0 nM 10.1016/j.bmcl.2006.07.073
Homo sapiens Epoxide hydratase IC50 107.0 nM 10.1016/j.bmcl.2012.08.066
Homo sapiens Epoxide hydratase IC50 107.0 nM 10.1021/jm301194c
Homo sapiens Epoxide hydratase IC50 490.0 nM 10.1016/j.ejmech.2020.112662
Homo sapiens Epoxide hydratase IC50 4400.0 nM 10.1016/j.ejmech.2019.04.009
Homo sapiens Epoxide hydratase IC50 107000.0 nM 10.1021/acs.jmedchem.5b01239
Homo sapiens Epoxide hydratase Inhibition 64.7 % 10.1016/j.bmcl.2015.10.014
Homo sapiens Epoxide hydratase Inhibition 98.4 % 10.1021/acs.jmedchem.9b00952
Homo sapiens Epoxide hydratase Inhibition nan % 10.1021/jm401740w
Homo sapiens Epoxide hydrolase 1 Activity nan None 10.1016/j.ejmech.2016.04.015
Homo sapiens Geminin Potency 6513.1 nM None
Homo sapiens Liver microsome Stability 69.0 % 10.1016/j.bmcl.2014.11.053
Homo sapiens Liver microsome Stability 98.0 % 10.1016/j.bmcl.2014.11.053
Homo sapiens Mesoderm-specific transcript homolog protein IC50 200000.0 nM None
Homo sapiens Mesoderm-specific transcript homolog protein Inhibition -19.0 % None
Homo sapiens Mesoderm-specific transcript homolog protein Inhibition -6.0 % None
Homo sapiens Mesoderm-specific transcript homolog protein Inhibition -4.0 % None
Homo sapiens Mesoderm-specific transcript homolog protein Inhibition 1.0 % None
Homo sapiens Mesoderm-specific transcript homolog protein Inhibition 8.0 % None
Homo sapiens Mesoderm-specific transcript homolog protein Inhibition 34.0 % None
Homo sapiens Mesoderm-specific transcript homolog protein Inhibition 48.0 % None
Homo sapiens Parathyroid hormone receptor Potency 50118.7 nM None
Homo sapiens Peroxisome proliferator-activated receptor alpha Activity nan None 10.1021/jm301194c
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 nan None 10.1021/acs.jmedchem.5b01239
Homo sapiens Peroxisome proliferator-activated receptor alpha EC50 nan None 10.1021/jm301194c
Homo sapiens Peroxisome proliferator-activated receptor alpha Emax nan None 10.1021/acs.jmedchem.5b01239
Homo sapiens Peroxisome proliferator-activated receptor delta Activity nan None 10.1021/jm301194c
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 nan None 10.1021/acs.jmedchem.5b01239
Homo sapiens Peroxisome proliferator-activated receptor delta EC50 nan None 10.1021/jm301194c
Homo sapiens Peroxisome proliferator-activated receptor delta Emax nan None 10.1021/acs.jmedchem.5b01239
Homo sapiens Peroxisome proliferator-activated receptor gamma Activity nan None 10.1021/jm301194c
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 nan None 10.1021/acs.jmedchem.5b01239
Homo sapiens Peroxisome proliferator-activated receptor gamma EC50 nan None 10.1021/jm301194c
Homo sapiens Peroxisome proliferator-activated receptor gamma Emax nan None 10.1021/acs.jmedchem.5b01239
Homo sapiens Serine/threonine-protein kinase PLK1 Potency 37685.8 nM None
Homo sapiens Sphingomyelin phosphodiesterase Potency 89125.1 nM None
Mus musculus Epoxide hydratase IC50 7.0 nM 10.1021/jm900725r
Mus musculus Epoxide hydratase IC50 10.0 nM 10.1016/j.ejmech.2011.01.047
Mus musculus Epoxide hydratase IC50 10.0 nM 10.1021/jm070270t
Mus musculus Epoxide hydratase IC50 50.0 nM 10.1016/j.bmc.2006.09.057
Mus musculus Epoxide hydratase IC50 50.0 nM 10.1016/j.bmcl.2006.07.073
Mus musculus Mus musculus AUC 19.63 ng.hr.mL-1 10.1021/jm101087u
Mus musculus Mus musculus AUC 87.0 ng.hr.mL-1 10.1016/j.bmc.2006.09.057
Mus musculus Mus musculus Cmax 14.0 nM 10.1021/jm101087u
Mus musculus Mus musculus Cmax 68.52 nM 10.1016/j.bmc.2006.09.057
Mus musculus Mus musculus Ratio AUC 1.0 None 10.1016/j.bmc.2006.09.057
Mus musculus Mus musculus T1/2 2.1 hr 10.1021/jm101087u
Mus musculus Mus musculus T1/2 2.3 hr 10.1016/j.bmc.2006.09.057
Mus musculus Mus musculus Tmax 1.3 hr 10.1021/jm101087u
Plasmodium falciparum Plasmodium falciparum Potency 2078.7 nM None
Plasmodium falciparum Plasmodium falciparum Potency 18526.0 nM None
Rattus norvegicus Epoxide hydrolase 2 IC50 5.0 nM 10.1021/jm900725r
Rattus norvegicus Epoxide hydrolase 2 IC50 11.0 nM 10.1016/j.ejmech.2011.01.047
Rattus norvegicus Epoxide hydrolase 2 IC50 11.0 nM 10.1021/jm070270t
None ADMET Stability 70.0 % 10.1016/j.bmcl.2014.11.053
None ADMET Stability 106.0 % 10.1016/j.bmcl.2014.11.053
None No relevant target solubility nan None 10.1021/acs.jmedchem.5b01239
None No relevant target Solubility 19.0 ug.mL-1 10.1016/j.ejmech.2011.01.047
None No relevant target Solubility 35.0 ug.mL-1 10.1016/j.bmc.2006.09.057
None No relevant target Solubility 125.0 ug.mL-1 10.1021/jm101087u
None No relevant target Solubility 5000.0 ug.mL-1 10.1016/j.bmc.2006.09.057
None No relevant target Solubility 37500.0 nM 10.1016/j.bmcl.2014.11.053
None No relevant target Solubility 63000.0 nM 10.1021/jm101431v
None No relevant target Solubility 500000.0 nM 10.1016/j.bmcl.2006.07.073
None Unchecked IC50 3.0 nM 10.1021/jm070270t
None Unchecked IC50 5.0 nM 10.1021/jm070270t
None Unchecked IC50 13.0 nM 10.1016/j.bmcl.2014.11.053
None Unchecked Inhibition nan % 10.1021/acs.jmedchem.2c00817
None Unchecked Potency 32642.7 nM None

Metabolism Information