Details of the Drug

General Information of Drug (ID: DM2CS5A)

Drug Name
CGS-18320B
Synonyms
Cgs-18320B; CHEMBL29482; AC1L33QO; SCHEMBL1507825; ZINC3775824; CGS-18320; BDBM50047260; 4,4''-((1H-imidazol-1-yl)methylene)dibenzonitrile; 4-[4-cyanophenyl(1H-1-imidazolyl)methyl]benzonitrile; 4-[(4-cyanophenyl)-imidazol-1-ylmethyl]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) 284.3
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H12N4
IUPAC Name
4-[(4-cyanophenyl)-imidazol-1-ylmethyl]benzonitrile
Canonical SMILES
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=CN=C3
InChI
InChI=1S/C18H12N4/c19-11-14-1-5-16(6-2-14)18(22-10-9-21-13-22)17-7-3-15(12-20)4-8-17/h1-10,13,18H
InChIKey
NRXVWQIGPASRKU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
133966
ChEBI ID
CHEMBL29482
TTD ID
D0V1UY
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 Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.