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]
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
ChEBI ID
CHEMBL1287951
TTD ID
D0I3PD
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.