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Conivaptan

AlkaPlorer ID: AK096356

Synonym: None

IUPAC Name: N-[4-(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide

Structure

SMILES: CC1=NC2=C(N1)C1=CC=CC=C1N(C(=O)C1=CC=C(NC(=O)C3=CC=CC=C3C3=CC=CC=C3)C=C1)CC2

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InChI: InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

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InChIKey: IKENVDNFQMCRTR-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 498.5860000000002

TPSA？: 78.09

MolLogP？: 6.507320000000005

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cytochrome P450 2C9 Inhibition 498.58 % 10.1016/j.bmcl.2010.04.068
Homo sapiens Cytochrome P450 2D6 Inhibition 17.35 % 10.1016/j.bmcl.2010.04.068
Homo sapiens Cytochrome P450 3A4 Inhibition 75.0 % 10.1016/j.bmcl.2010.04.068
Homo sapiens Glycine receptor subunit alpha-1 Activity 106.0 % 10.1021/jm501873p
Homo sapiens Glycine receptor subunit alpha-1 %max 107.0 % 10.1021/jm501873p
Homo sapiens Histone deacetylase 6 Inhibition 5.76 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 21.77 % 10.6019/CHEMBL4808148
Homo sapiens Homo sapiens CL 3.0 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens CL_renal 0.03 mL.min-1.kg-1 10.1021/jm901371v
Homo sapiens Homo sapiens DILI_Concern nan None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens DILI_severity_class 0.0 None 10.1016/j.drudis.2016.02.015
Homo sapiens Homo sapiens Fa 1.0 None 10.1021/jm901371v
Homo sapiens Homo sapiens F_fraction 0.12 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fg 0.14 None 10.1021/jm901371v
Homo sapiens Homo sapiens Fh 0.87 None 10.1021/jm901371v
Homo sapiens Homo sapiens Vdss 0.76 L.kg-1 10.1021/jm901371v
Homo sapiens Liver microsomes T1/2 0.35 hr 10.1016/j.bmcl.2010.04.068
Homo sapiens Vasopressin V1a receptor IC50 3.0 nM 10.1016/j.bmcl.2010.04.068
Homo sapiens Vasopressin V1a receptor Ki 0.43 nM 10.1016/j.bmcl.2010.04.068
Homo sapiens Vasopressin V2 receptor IC50 11.0 nM 10.1016/j.bmcl.2010.04.068
Homo sapiens Vasopressin V2 receptor Ki 0.36 nM 10.1016/j.bmcl.2010.04.068
Rattus norvegicus Oxytocin receptor Ki 44.4 nM 10.1021/acs.jmedchem.8b00697
Rattus norvegicus Plasma Fu 0.01 None 10.1021/jm901371v
Rattus norvegicus Vasopressin V1a receptor Ki 0.48 nM 10.1021/acs.jmedchem.8b00697
Rattus norvegicus Vasopressin V1b receptor Ki 10000.0 nM 10.1021/acs.jmedchem.8b00697
Rattus norvegicus Vasopressin V2 receptor Ki 3.04 nM 10.1021/acs.jmedchem.8b00697
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 14.01 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Hit score 0.2311 None 10.1101/2020.04.21.054387
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition 0.47 % 10.6019/CHEMBL4495565
None ADMET CL 3.0 mL.min-1.kg-1 10.1124/dmd.108.020479
None ADMET MRT 4.2 hr 10.1124/dmd.108.020479
None ADMET T1/2 0.1667 hr 10.1016/j.bmcl.2010.04.068
None ADMET T1/2 6.7 hr 10.1124/dmd.108.020479
None ADMET Vdss 0.76 L.kg-1 10.1124/dmd.108.020479
None NON-PROTEIN TARGET Fu 0.01 None 10.1124/dmd.108.020479
None No relevant target Solubility 1.0 ug.mL-1 10.1016/j.bmcl.2010.04.068
None Unchecked Ratio IC50 0.27 None 10.1016/j.bmcl.2010.04.068
None Unchecked Ratio Ki 1.19 None 10.1016/j.bmcl.2010.04.068

Metabolism Information