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]
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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

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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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.