Details of the Drug

General Information of Drug (ID: DM4YGWA)

Drug Name
Esonarimod
Synonyms Sonatimod; KE-298; KE-749; KE-758; NE-298; (R)-KE-298; (S)-KE-298
Indication
Disease Entry ICD 11 Status REF
Arthritis FA20 Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 280.34
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C14H16O4S
IUPAC Name
2-(acetylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoic acid
Canonical SMILES
CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O
InChI
InChI=1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)
InChIKey
YRSSFEUQNAXQMX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
127998
ChEBI ID
CHEMBL31559
CAS Number
101973-77-7
TTD ID
D0MY7X
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
TNF-alpha/IL-1 beta production (TNFA/IL1B produ) TTGD6BY NOUNIPROTAC Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 KE-758, an active metabolite of the new anti-rheumatic drug KE-298, suppresses production of tumor necrosis factor-alpha and interleukin-1 beta in THP-1, a human monocyte cell line. Drugs Exp Clin Res. 2002;28(5):197-205.