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
CHEBI:8983
CAS Number
162054-19-5
TTD ID
D07TZM

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
Aromatase (CYP19A1) OTZ6XF74 CP19A_HUMAN Gene/Protein Processing [2]
Cyclic AMP-dependent transcription factor ATF-3 (ATF3) OTC1UOHP ATF3_HUMAN Gene/Protein Processing [3]
PRKC apoptosis WT1 regulator protein (PAWR) OTKY7W52 PAWR_HUMAN Gene/Protein Processing [4]
Prostaglandin G/H synthase 1 (PTGS1) OTHCRLEC PGH1_HUMAN Gene/Protein Processing [5]
Prostaglandin G/H synthase 2 (PTGS2) OT75U9M4 PGH2_HUMAN Gene/Protein Processing [3]
Tumor necrosis factor receptor superfamily member 10A (TNFRSF10A) OTBPCU2O TR10A_HUMAN Gene/Protein Processing [6]
Tumor necrosis factor receptor superfamily member 10B (TNFRSF10B) OTA1CPBV TR10B_HUMAN Gene/Protein Processing [6]
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 Translational studies on aromatase, cyclooxygenases, and enzyme inhibitors in breast cancer. J Steroid Biochem Mol Biol. 2005 May;95(1-5):129-36.
3 Gene modulation by Cox-1 and Cox-2 specific inhibitors in human colorectal carcinoma cancer cells. Carcinogenesis. 2004 Mar;25(3):349-57.
4 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.
5 Biochemical and pharmacological profile of a tetrasubstituted furanone as a highly selective COX-2 inhibitor. Br J Pharmacol. 1997 May;121(1):105-17.
6 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.