Details of the Drug

General Information of Drug (ID: DMWXNOI)

Drug Name
NSC-238146
Synonyms NSC-238146; CHEMBL1288105; NSC238146; 4, N4,N4'-1,6-hexanediylbis[2-methyl-, tetraacetate; 4, N(4),N(4)-1,6-hexanediylbis[2-methyl-, tetraacetate
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 488.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C28H36N6O2
IUPAC Name
acetic acid;4-N-[6-[(6-amino-2-methylquinolin-4-yl)amino]hexyl]-2-methylquinoline-4,6-diamine
Canonical SMILES
CC1=CC(=C2C=C(C=CC2=N1)N)NCCCCCCNC3=C4C=C(C=CC4=NC(=C3)C)N.CC(=O)O
InChI
InChI=1S/C26H32N6.C2H4O2/c1-17-13-25(21-15-19(27)7-9-23(21)31-17)29-11-5-3-4-6-12-30-26-14-18(2)32-24-10-8-20(28)16-22(24)26;1-2(3)4/h7-10,13-16H,3-6,11-12,27-28H2,1-2H3,(H,29,31)(H,30,32);1H3,(H,3,4)
InChIKey
LSRAVPLRIOILDT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
21123062
TTD ID
D00GIU

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.