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name Structure Reference Source Properties Activities Metabolism

None

AlkaPlorer ID: AK323089

Synonym: None

IUPAC Name: N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide

Structure

SMILES: CC1=CC=CC=C1C(C(O)=NC1CCCCC1)N(C(=O)CN1C=CN=C1C)C1=CC=CC(F)=C1

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InChI: InChI=1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)

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InChIKey: FNYGWXSATBUBER-UHFFFAOYSA-N

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Reference

PubChem CID: 56645356

CAS: 1355326-35-0

NPASS: NPC480298

Source

Species Genus Family Order Class Phylum Kingdom Domain
Aspergillus flavipes Aspergillus Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 462.5690000000001

TPSA？: 70.72

MolLogP？: 5.702740000000006

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Canis lupus familiaris MDCK permeability 0.15 ucm/s 10.1021/jm500660f
Canis lupus familiaris MDCK permeability 10.4 ucm/s 10.1021/jm500660f
Canis lupus familiaris MDCK Ratio 72.6 None 10.1021/jm500660f
Homo sapiens A549 EC50 50000.0 nM 10.1021/acs.jmedchem.5b00684
Homo sapiens Hexokinase type IV IC50 20000.0 nM 10.1016/j.bmc.2018.12.029
Homo sapiens Histone deacetylase 6 Inhibition -18.29 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 3.09 % 10.6019/CHEMBL4808148
Homo sapiens HT-1080 Activity 56.0 % 10.1039/C7MD00551B
Homo sapiens HT-1080 Activity 70.0 % 10.1039/C7MD00551B
Homo sapiens HT-1080 GI50 20000.0 nM 10.1021/ml300225h
Homo sapiens HT-1080 IC50 nan None 10.1039/C7MD00551B
Homo sapiens HT-1080 Inhibition nan % 10.1021/acs.jmedchem.5b00684
Homo sapiens IDH1/IDH2 IC50 250.0 nM 10.1021/acs.jmedchem.8b00159
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic EC50 60.0 nM 10.1021/acsmedchemlett.6b00264
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 20.0 nM 10.1016/j.bmc.2018.12.029
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 70.0 nM 10.1016/j.bmc.2017.10.009
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 70.0 nM 10.1021/ml300225h
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 80.0 nM 10.1039/C7MD00551B
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 82.0 nM 10.1016/j.bmc.2019.05.040
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 160.0 nM 10.1016/j.bmc.2017.10.009
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 160.0 nM 10.1021/ml300225h
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 170.0 nM 10.1016/j.bmcl.2020.127070
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 186.1 nM 10.1016/j.bmc.2018.12.029
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 200.0 nM 10.1021/acs.jnatprod.9b00512
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 226.8 nM 10.1016/j.bmc.2018.12.029
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 250.0 nM 10.1021/acs.jmedchem.8b00159
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 390.0 nM 10.1016/j.bmcl.2020.127070
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 480.0 nM 10.1021/ml300225h
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 20000.0 nM 10.1016/j.bmc.2018.12.029
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 100000.0 nM 10.1016/j.bmcl.2020.127070
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic IC50 100000.0 nM 10.1021/ml300225h
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Inhibition 0.4 % 10.1016/j.bmcl.2017.12.030
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Inhibition 0.9 % 10.1016/j.bmcl.2017.12.030
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Inhibition 1.3 % 10.1016/j.bmcl.2017.12.030
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Inhibition 13.3 % 10.1016/j.bmcl.2017.12.030
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Inhibition 86.89 % 10.1039/C7MD00551B
Homo sapiens Isocitrate dehydrogenase [NADP] cytoplasmic Inhibition nan % 10.1021/acsmedchemlett.6b00264
Homo sapiens Isocitrate dehydrogenase [NADP], mitochondrial IC50 20000.0 nM 10.1016/j.bmc.2018.12.029
Homo sapiens Isocitrate dehydrogenase [NADP], mitochondrial IC50 100000.0 nM 10.1016/j.bmcl.2020.127070
Homo sapiens Liver microsomes ERH 0.93 None 10.1021/ml300225h
Homo sapiens MCF7 EC50 50000.0 nM 10.1021/acs.jmedchem.5b00684
Homo sapiens U-87 MG Activity 51.0 % 10.1039/C7MD00551B
Homo sapiens U-87 MG Activity 84.0 % 10.1039/C7MD00551B
Homo sapiens U-87 MG IC50 20100.0 nM 10.1039/C7MD00551B
Mus musculus Mus musculus AUC 20800.0 ng.hr.mL-1 10.1021/ml300225h
Mus musculus Mus musculus Fu 0.043 None 10.1021/ml300225h
Mus musculus Mus musculus Imax 69.0 % 10.1021/ml300225h
Mus musculus Mus musculus Imax 89.4 % 10.1021/ml300225h
Mus musculus Plasma PPB 95.7 % 10.1021/ml300225h
Rattus norvegicus Liver microsomes ERH 0.85 None 10.1021/ml300225h
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition -6.294 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 7.02 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 relative nan None 10.6019/EOS300033
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -5.08 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.13 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.2 % 10.6019/CHEMBL4495565
None ADMET Activity nan None 10.1021/acs.jmedchem.5b00684
None ADMET EC50 50000.0 nM 10.1021/acs.jmedchem.5b00684
None NON-PROTEIN TARGET EC50 50000.0 nM 10.1021/acs.jmedchem.5b00684
None NON-PROTEIN TARGET EC50 50000.0 nM 10.1021/jm500660f
None NON-PROTEIN TARGET GI50 20000.0 nM 10.1021/ml300225h
None NON-PROTEIN TARGET Potency 13324.4 nM None
None NON-PROTEIN TARGET Potency 14950.2 nM None
None NON-PROTEIN TARGET Potency 16774.4 nM None
None Unchecked EC50 20000.0 nM 10.1021/jm500660f
None Unchecked IC50 20000.0 nM 10.1016/j.bmc.2018.12.029
None Unchecked Inhibition 40.0 % 10.1021/jm500660f
None Unchecked Inhibition nan % 10.1021/acs.jmedchem.5b00684
None Unchecked Ratio EC50 10.0 None 10.1021/jm500660f

Metabolism Information