Details of the Drug

General Information of Drug (ID: DMZYJU0)

Drug Name

NSC-306843

Synonyms

NSC-306843; NSC306843; CHEMBL1288135; BDBM50332202; 1-methyl-N-[(E)-(1-methyl-4-quinolylidene)amino]quinolin-4-imine; 1-Methyl-4(1H)-quinolinone(1-methyl-4(1H)-quinolinylidene)hydrazone; 1-Methyl-4(1H)-quinolinone (1-methyl-4(1H)-quinolinylidene)hydrazone

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)

314.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H18N4
IUPAC Name: (E)-1-methyl-N-[(E)-(1-methylquinolin-4-ylidene)amino]quinolin-4-imine
Canonical SMILES: CN1C2=CC=CC=C2/C(=N/N=C\\3/C4=CC=CC=C4N(C=C3)C)/C=C1
InChI: InChI=1S/C20H18N4/c1-23-13-11-17(15-7-3-5-9-19(15)23)21-22-18-12-14-24(2)20-10-6-4-8-16(18)20/h3-14H,1-2H3/b21-17+,22-18+
InChIKey: NZJOSTCMDPAPOD-KSTNYAOJSA-N

Cross-matching ID

PubChem CID: 9569316
TTD ID: D09XVU

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.