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

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.