Details of the Drug

General Information of Drug (ID: DMIVRWS)

Drug Name
SC-57666
Synonyms
SC-57666; CHEMBL274893; AC1L9EJK; SC57666; CHEBI:8982; 1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene; SureCN213008; SCHEMBL213008; ZINC18527; GJGZQTGPOKPFES-UHFFFAOYSA-N; HY-U00129; BDBM50029614; DNC003789; CS-7166; C11706; 1-[2(4-Flurophenyl)-1-cyclopentyl]4-methylsulfonylbenzene; 1-[2-(4-fluorophenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene; 1-[2-(4-fluorophenyl) cyclopenten-1-yl]-4- (methylsulfonyl)benzene; 1-fluoro-4-[2-(4-methylsulfonylphenyl)-1-cyclopentenyl]benzene
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 316.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H17FO2S
IUPAC Name
1-fluoro-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(CCC2)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3
InChIKey
GJGZQTGPOKPFES-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
443373
ChEBI ID
CHEMBL274893
TTD ID
D02OHR
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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]
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Molecular Expression Atlas of This Drug

The Studied Disease Rheumatoid arthritis
ICD Disease Classification FA20
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
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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 800006813)
2 New cyclooxygenase-2/5-lipoxygenase inhibitors. 2. 7-tert-butyl-2,3-dihydro-3,3-dimethylbenzofuran derivatives as gastrointestinal safe antiinflamm... J Med Chem. 1998 Mar 26;41(7):1124-37.