Details of the Drug

General Information of Drug (ID: DMY4MPG)

Drug Name

NSC-676468

Synonyms

NSC676468; NSC-676468; AC1O3JUQ; ZINC18252301; ZINC104313270; 4-phenyl-N-[(E)-3-(4-phenylphenyl)iminoprop-1-enyl]aniline; 4-phenyl-N-[(E,3E)-3-(4-phenylphenyl)iminoprop-1-enyl]aniline

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)

374.5

Logarithm of the Partition Coefficient (xlogp)

6.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C27H22N2
IUPAC Name: 4-phenyl-N-[(E)-3-(4-phenylphenyl)iminoprop-1-enyl]aniline
Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)N/C=C/C=NC3=CC=C(C=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H22N2/c1-3-8-22(9-4-1)24-12-16-26(17-13-24)28-20-7-21-29-27-18-14-25(15-19-27)23-10-5-2-6-11-23/h1-21,28H/b20-7+,29-21?
InChIKey: NMTVOLGEUFUEOW-UUBFXEKFSA-N

Cross-matching ID

PubChem CID: 6282936
TTD ID: D0G8VF

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.