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]
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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
TTD ID: D0N7QV

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.