Details of the Drug

General Information of Drug (ID: DMMSZ1A)

Drug Name
S-2474
Synonyms 158089-95-3; CTK4C9584; DTXSID20724630; PHENOL, 2,6-BIS(1,1-DIMETHYLETHYL)-4-[(E)-(2-ETHYL-1,1-DIOXIDO-5-ISOTHIAZOLIDINYLIDENE)METHYL]-
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 365.5
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H31NO3S
IUPAC Name
2,6-ditert-butyl-4-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol
Canonical SMILES
CCN1CCC(=CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)S1(=O)=O
InChI
InChI=1S/C20H31NO3S/c1-8-21-10-9-15(25(21,23)24)11-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h11-13,22H,8-10H2,1-7H3
InChIKey
HFWZBWTWCKQUCB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
57370228
CAS Number
158089-95-3
TTD ID
D04DUJ

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) 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 800010176)
2 Effects of S-2474, a novel nonsteroidal anti-inflammatory drug, on amyloid beta protein-induced neuronal cell death. Br J Pharmacol. 2001 Oct;134(3):673-81.