Details of the Drug

General Information of Drug (ID: DM874YU)

Drug Name
SC-58125
Synonyms
SC-58125; 162054-19-5; SC 58125; C17H12F4N2O2S; 1-((4-Methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazole; CHEBI:8983; CHEMBL274990; 5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole; 1-[(4-METHYLSULFONYL)PHENYL]-3-TRIFLUOROMETHYL-5-(4-FLUOROPHENYL)PYRAZOLE; 5-(4-Fluorophenyl)-1-(4-(methylsulfonyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole; 5-(4-Fluorophenyl)-1-[4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole; 1H-Pyrazole, 5-(4-fluorophenyl)-1-(4-(methylsulfonyl)phenyl)-3-(tr
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 384.3
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C17H12F4N2O2S
IUPAC Name
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKey
JHBIMJKLBUMNAU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
115239
ChEBI ID
CHEMBL274990
CAS Number
162054-19-5
TTD ID
D07TZM
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 2 (COX-2) TTVKILB PGH2_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
PRKC apoptosis WT1 regulator protein (PAWR) OTKY7W52 PAWR_HUMAN Gene/Protein Processing [2]
Tumor necrosis factor receptor superfamily member 10A (TNFRSF10A) OTBPCU2O TR10A_HUMAN Gene/Protein Processing [3]
Tumor necrosis factor receptor superfamily member 10B (TNFRSF10B) OTA1CPBV TR10B_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Prostaglandin G/H synthase 2 (COX-2) DTT PTGS2 7.93E-04 -0.29 -0.34
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Identification and optimisation of a novel series of pyrimidine based cyclooxygenase-2 (COX-2) inhibitors. Utilisation of a biotransformation appro... Bioorg Med Chem Lett. 2009 Aug 1;19(15):4509-14.
2 Par-4, a proapoptotic gene, is regulated by NSAIDs in human colon carcinoma cells. Gastroenterology. 2000 Jun;118(6):1012-7. doi: 10.1016/s0016-5085(00)70352-0.
3 Death receptor regulation and celecoxib-induced apoptosis in human lung cancer cells. J Natl Cancer Inst. 2004 Dec 1;96(23):1769-80. doi: 10.1093/jnci/djh322.