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]
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
ChEBI ID
CHEMBL162549
CAS Number
37910-79-5
TTD ID
D08UQH
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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 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.