Details of the Drug

General Information of Drug (ID: DMNQXE0)

Drug Name

NSC-665126

Synonyms

NSC-665126; CHEMBL1287952; NSC665126; 1-[2-(4-nitrophenyl)ethenyl]-3-phenylbenzo[f]quinoline; AC1Q1Z7S; AC1O3J57; 1-(2-(4-(Hydroxy(oxido)amino)phenyl)vinyl)-3-phenylbenzo[f]quinoline; ZINC6575869; BDBM50332186

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): 1

Molecular Weight (mw)

402.4

Logarithm of the Partition Coefficient (xlogp)

7.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C27H18N2O2
IUPAC Name: 1-[(E)-2-(4-nitrophenyl)ethenyl]-3-phenylbenzo[f]quinoline
Canonical SMILES: C1=CC=C(C=C1)C2=NC3=C(C4=CC=CC=C4C=C3)C(=C2)/C=C/C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C27H18N2O2/c30-29(31)23-15-11-19(12-16-23)10-13-22-18-26(21-7-2-1-3-8-21)28-25-17-14-20-6-4-5-9-24(20)27(22)25/h1-18H/b13-10+
InChIKey: TXOPJXIIAAMQKX-JLHYYAGUSA-N

Cross-matching ID

PubChem CID: 6305573
TTD ID: D00GUG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 2 (NQO2)	TTJLP0R	NQO2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	In silico identification and biochemical evaluation of novel inhibitors of NRH:quinone oxidoreductase 2 (NQO2). Bioorg Med Chem Lett. 2010 Dec 15;20(24):7331-6.