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]
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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
CAS Number: 56643-91-5
TTD ID: D0M0FE

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	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.