General Information of Drug (ID: DMCNAM9)

Drug Name
US8710232, 1
Synonyms SCHEMBL4942017; CHEMBL3694266; BDBM120781; US8710232, 1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 314.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H22N4O2
IUPAC Name
3-(6-aminopyridin-3-yl)-2-(1-cyclohexylimidazol-4-yl)propanoic acid
Canonical SMILES
C1CCC(CC1)N2C=C(N=C2)C(CC3=CN=C(C=C3)N)C(=O)O
InChI
InChI=1S/C17H22N4O2/c18-16-7-6-12(9-19-16)8-14(17(22)23)15-10-21(11-20-15)13-4-2-1-3-5-13/h6-7,9-11,13-14H,1-5,8H2,(H2,18,19)(H,22,23)
InChIKey
XHKJBNCTUYFLDC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11702405
TTD ID
D01XTB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carboxypeptidase B1 (CPB1) TT4UJX5 CBPB1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Imidazole derivatives used as TAFIa inhibitors. US8710232.