Details of the Drug

General Information of Drug (ID: DMKMTJ9)

Drug Name
NSC-693571
Synonyms NSC-693571
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):
1		 Molecular Weight 527.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 7
Chemical Identifiers
Formula
C27H24F3N3O3S
IUPAC Name
N,N-dimethyl-4-[(E)-(1-methyl-2-phenylpyrazolo[1,5-a]indol-1-ium-4-ylidene)methyl]aniline;trifluoromethanesulfonate
Canonical SMILES
C[N+]1=C(C=C\\2N1C3=CC=CC=C3/C2=C\\C4=CC=C(C=C4)N(C)C)C5=CC=CC=C5.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C26H24N3.CHF3O3S/c1-27(2)21-15-13-19(14-16-21)17-23-22-11-7-8-12-24(22)29-26(23)18-25(28(29)3)20-9-5-4-6-10-20;2-1(3,4)8(5,6)7/h4-18H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKey
GWIVOWYTVDQWOM-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
15282960
TTD ID
D05TZK

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.