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
TTD ID
D0W9ZH

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.