Details of the Drug

General Information of Drug (ID: DMPKBT1)

Drug Name
N-[2-(4'-Nitrophenyl)ethyl]-imidazole
Synonyms
1-(4-nitrophenethyl)-1H-imidazole; 56643-91-5; 1-[2-(4-nitrophenyl)ethyl]-1H-imidazole; CHEMBL1098425; 1H-Imidazole, 1-[2-(4-nitrophenyl)ethyl]-; 1-[2-(4-nitrophenyl)ethyl]imidazole; AC1MOACC; MLS001195428; SCHEMBL9663626; CTK1F4146; DTXSID30391397; MolPort-002-886-896; HCPMKJOVCNZGSD-UHFFFAOYSA-N; HMS2885O15; ZINC4025449; BDBM50318407; AKOS010189447; MCULE-3977633271; MS-1973; KS-0000281S; SMR000550723; N-[2-(4''-Nitrophenyl)ethyl]-imidazole; SR-01000308458
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) 217.22
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H11N3O2
IUPAC Name
1-[2-(4-nitrophenyl)ethyl]imidazole
Canonical SMILES
C1=CC(=CC=C1CCN2C=CN=C2)[N+](=O)[O-]
InChI
InChI=1S/C11H11N3O2/c15-14(16)11-3-1-10(2-4-11)5-7-13-8-6-12-9-13/h1-4,6,8-9H,5,7H2
InChIKey
HCPMKJOVCNZGSD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3317166
ChEBI ID
CHEMBL1098425
CAS Number
56643-91-5
TTD ID
D0M0FE
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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 Pharmacophore modeling strategies for the development of novel nonsteroidal inhibitors of human aromatase (CYP19). Bioorg Med Chem Lett. 2010 May 15;20(10):3050-64.