Details of the Drug

General Information of Drug (ID: DML4P6O)

Drug Name
A-313326
Synonyms CHEMBL41748; A-313326; SCHEMBL7083765; BDBM13389; A313326; 4-[alpha-(1-Methyl-1H-imidazole-5-yl)-3-(1-naphthyl)-4-cyanobenzyloxymethyl]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): 1 Molecular Weight (mw) 454.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C30H22N4O
IUPAC Name
4-[(4-cyanophenyl)methoxy-(3-methylimidazol-4-yl)methyl]-2-naphthalen-1-ylbenzonitrile
Canonical SMILES
CN1C=NC=C1C(C2=CC(=C(C=C2)C#N)C3=CC=CC4=CC=CC=C43)OCC5=CC=C(C=C5)C#N
InChI
InChI=1S/C30H22N4O/c1-34-20-33-18-29(34)30(35-19-22-11-9-21(16-31)10-12-22)24-13-14-25(17-32)28(15-24)27-8-4-6-23-5-2-3-7-26(23)27/h2-15,18,20,30H,19H2,1H3
InChIKey
ZBRVJLSHNVWEKS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23646371
ChEBI ID
CHEMBL41748
TTD ID
D0T2SJ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CAAX farnesyltransferase beta (FNTB) TT7WZIJ FNTB_HUMAN Inhibitor [1]
Geranylgeranyl transferase I (GGTase-I) TTX20QP PGTB1_HUMAN Inhibitor [1]
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References

1 Design and synthesis of o-trifluoromethylbiphenyl substituted 2-amino-nicotinonitriles as inhibitors of farnesyltransferase. Bioorg Med Chem Lett. 2005 Jan 3;15(1):153-8.