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]
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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: CHEBI:8982
TTD ID: D02OHR

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 Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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 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.