Details of the Drug

General Information of Drug (ID: DM8R12J)

Drug Name
NSC-78017
Synonyms CHEMBL1288342; NSC-78017; AC1MW695; ZINC1713901; BDBM50332193; 2,6-dimethyl-3H-pyrrolo[3,2-f]quinolin-6-ium
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 (mw) 197.26
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 0
Chemical Identifiers
Formula
C13H13N2+
IUPAC Name
2,6-dimethyl-3H-pyrrolo[3,2-f]quinolin-6-ium
Canonical SMILES
CC1=CC2=C(N1)C=CC3=C2C=CC=[N+]3C
InChI
InChI=1S/C13H12N2/c1-9-8-11-10-4-3-7-15(2)13(10)6-5-12(11)14-9/h3-8H,1-2H3/p+1
InChIKey
SAKUMUAGJZFIGP-UHFFFAOYSA-O
Cross-matching ID
PubChem CID
3694504
TTD ID
D0K0TO

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.