Details of the Drug

General Information of Drug (ID: DMMT73G)

Drug Name
NSC-640559
Synonyms
NSC-640559; NSC640559; CHEMBL1287866; 1-(2-(3,5-Diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl)-3-(3-(hydroxy(oxido)amino)phenyl)-2-propen-1-one; AC1Q1ZWL; AC1O0C44; 1-[2-(3,5-diphenyl-1H-pyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one; BDBM50332210; ZINC16957598; (E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one
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 (mw) 492.5
Logarithm of the Partition Coefficient (xlogp) 6.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C28H20N4O3S
IUPAC Name
(E)-1-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-3-(3-nitrophenyl)prop-2-en-1-one
Canonical SMILES
CC1=C(SC(=N1)N2C(=CC(=N2)C3=CC=CC=C3)C4=CC=CC=C4)C(=O)/C=C/C5=CC(=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C28H20N4O3S/c1-19-27(26(33)16-15-20-9-8-14-23(17-20)32(34)35)36-28(29-19)31-25(22-12-6-3-7-13-22)18-24(30-31)21-10-4-2-5-11-21/h2-18H,1H3/b16-15+
InChIKey
CJUKTJXWIFOPJJ-FOCLMDBBSA-N
Cross-matching ID
PubChem CID
6035704
ChEBI ID
CHEMBL1287866
TTD ID
D00DSW
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.