Details of the Drug

General Information of Drug (ID: DMFK9GA)

Drug Name

2-(1H-Imidazol-1-yl)-1-(4-nitrophenyl)ethanone

Synonyms

37910-79-5; n-(4-nitrophenacyl)imidazole; CHEMBL162549; 2-(1H-Imidazol-1-yl)-1-(4-nitrophenyl)ethanone; Ethanone, 2-(1H-imidazol-1-yl)-1-(4-nitrophenyl)-; AC1Q5DPC; 2-imidazol-1-yl-1-(4-nitrophenyl)ethanone; AC1Q1XG1; SCHEMBL5730977; AC1L1F83; CTK1A9243; DTXSID00275594; BDBM50240895; ZINC19595447; AKOS009984680; 2-Imidazol-1-yl-1-(4-nitro-phenyl)-ethanone; I90114; alpha-(1H-Imidazole-1-yl)-4'-nitroacetophenone; 2-(1H-Imidazol-1-yl)-1-(4-nitrophenyl)-ethanone

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)

231.21

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H9N3O3
IUPAC Name: 2-imidazol-1-yl-1-(4-nitrophenyl)ethanone
Canonical SMILES: C1=CC(=CC=C1C(=O)CN2C=CN=C2)[N+](=O)[O-]
InChI: InChI=1S/C11H9N3O3/c15-11(7-13-6-5-12-8-13)9-1-3-10(4-2-9)14(16)17/h1-6,8H,7H2
InChIKey: SBPGWXSTCFNGPY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 53600
CAS Number: 37910-79-5
TTD ID: D08UQH

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	Design, synthesis, and biological evaluation of resveratrol analogues as aromatase and quinone reductase 2 inhibitors for chemoprevention of cancer. Bioorg Med Chem. 2010 Jul 15;18(14):5352-66.