Details of the Drug

General Information of Drug (ID: DMCP1I6)

Drug Name
NSC-720622
Synonyms NSC-720622
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 572.6
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 3
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 9
Chemical Identifiers
Formula
C27H23F3N4O5S
IUPAC Name
N,N-dimethyl-4-[(E)-(1-methyl-6-nitro-2-phenylpyrazolo[1,5-a]indol-1-ium-4-ylidene)methyl]aniline;trifluoromethanesulfonate
Canonical SMILES
C[N+]1=C(C=C\\2N1C3=C(/C2=C\\C4=CC=C(C=C4)N(C)C)C=C(C=C3)[N+](=O)[O-])C5=CC=CC=C5.C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C26H23N4O2.CHF3O3S/c1-27(2)20-11-9-18(10-12-20)15-22-23-16-21(30(31)32)13-14-24(23)29-26(22)17-25(28(29)3)19-7-5-4-6-8-19;2-1(3,4)8(5,6)7/h4-17H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKey
CKJNKVUCIFATCQ-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
52942470
ChEBI ID
CHEMBL1287980
TTD ID
D0W9ZH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA 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.