Details of the Drug

General Information of Drug (ID: DMUMAHC)

Drug Name
DUP 697
Synonyms
Dup 697; dup-697; 88149-94-4; MRWLZPOFPA; UNII-MRWLZPOFPA; CHEMBL42485; CHEBI:4720; 5-Bromo-2-(4-fluorophenyl)-3-(4-methysulfonylphenyl)thiophene; 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene; CPD000466299; Thiophene, 5-bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)-; Thiophene, 5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]- [CAS]; 5-bromo-2-(4-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]thiophene; 5-Bromo-2-(4-fluorophenyl)-3-(4-(methylsulfonyl)phenyl)thiophene; SMR000466299
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Discontinued in Phase 1 [1]
Therapeutic Class
Analgesics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 411.3
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H12BrFO2S2
IUPAC Name
5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(SC(=C2)Br)C3=CC=C(C=C3)F
InChI
InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
InChIKey
AJFTZWGGHJXZOB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3177
ChEBI ID
CHEMBL42485
CAS Number
88149-94-4
TTD ID
D08GRY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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 [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
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]
Vascular endothelial growth factor A, long form OTIM9MZ3 VEGFA_HUMAN Protein Interaction/Cellular Processes [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000951)
2 Current status of COX-2 inhibitors. Mini Rev Med Chem. 2008 Jan;8(1):73-90.
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.
4 Growth stimulation of COX-2-negative pancreatic cancer by a selective COX-2 inhibitor. Cancer Res. 2005 Feb 1;65(3):982-90.