Details of the Drug

General Information of Drug (ID: DM6F3HV)

Drug Name

NSC-649091

Synonyms

NSC-649091; CHEMBL1287951; NSC649091; AC1Q3COI; AC1L866K; CTK6E7916; 2-(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quinolin-11-yl)amino]phenol hydrochloride; 2-[(diethylamino)methyl]-4-[(10-methyl-10h-indolo[3,2-b]quinolin-11-yl)amino]phenol hydrochloride(1:1); 2-[(diethylamino)methyl]-4-[(10-methyl-10H-indolo[3,2-b]quinolin-11-yl)amino]phenol hydrochloride (1:1)

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

461

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

6

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C27H29ClN4O
IUPAC Name: 2-(diethylaminomethyl)-4-[(10-methylindolo[3,2-b]quinolin-11-yl)amino]phenol;hydrochloride
Canonical SMILES: CCN(CC)CC1=C(C=CC(=C1)NC2=C3C(=NC4=CC=CC=C42)C5=CC=CC=C5N3C)O.Cl
InChI: InChI=1S/C27H28N4O.ClH/c1-4-31(5-2)17-18-16-19(14-15-24(18)32)28-25-20-10-6-8-12-22(20)29-26-21-11-7-9-13-23(21)30(3)27(25)26;/h6-16,32H,4-5,17H2,1-3H3,(H,28,29);1H
InChIKey: IAPNUOYAHQHYQR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 373149
TTD ID: D0I3PD

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.