Details of the Drug

General Information of Drug (ID: DM08963)

Drug Name
4-(1-Imidazol-1-yl-vinyl)-benzonitrile
Synonyms CHEMBL31760; Benzonitrile, 4-[1-(1H-imidazol-1-yl)ethenyl]-; 112809-36-6; 4-(1-Imidazol-1-yl-vinyl)-benzonitrile; SCHEMBL1507802; BDBM50047259; 4-(1-(1H-imidazol-1-yl)vinyl)benzonitrile
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 195.22
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H9N3
IUPAC Name
4-(1-imidazol-1-ylethenyl)benzonitrile
Canonical SMILES
C=C(C1=CC=C(C=C1)C#N)N2C=CN=C2
InChI
InChI=1S/C12H9N3/c1-10(15-7-6-14-9-15)12-4-2-11(8-13)3-5-12/h2-7,9H,1H2
InChIKey
FUFISTOVGRWOOB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11819989
ChEBI ID
CHEMBL31760
TTD ID
D0N7QV
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Aromatase inhibitors: synthesis, biological activity, and binding mode of azole-type compounds. J Med Chem. 1993 May 14;36(10):1393-400.