Details of the Drug

General Information of Drug (ID: DMZYGW0)

Drug Name

SM-10661

Synonyms

SM-12502; SM-10661 (racemate); Rac-cis-3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one hydrochloride; (+)-cis-(2R,5S)-3,5-Dimethyl-2-(3-pyridyl)thiazolidin-4-one hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Sepsis	1G40-1G41	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

244.74

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

1

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C10H13ClN2OS
IUPAC Name: (2R,5S)-3,5-dimethyl-2-pyridin-3-yl-1,3-thiazolidin-4-one;hydrochloride
Canonical SMILES: C[C@H]1C(=O)N([C@H](S1)C2=CN=CC=C2)C.Cl
InChI: InChI=1S/C10H12N2OS.ClH/c1-7-9(13)12(2)10(14-7)8-4-3-5-11-6-8;/h3-7,10H,1-2H3;1H/t7-,10+;/m0./s1
InChIKey: CXHDSLQCNYLQND-XQRIHRDZSA-N

Cross-matching ID

PubChem CID: 178014
CAS Number: 158511-47-8
TTD ID: D0U7DI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-activating factor receptor (PTAFR)	TTQL5VC	PTAFR_HUMAN	Antagonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cytochrome P450 2A6 (CYP2A6)	OT52TWG3	CP2A6_HUMAN	Regulation of Drug Effects	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Sepsis

ICD Disease Classification

1G40-1G41

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Platelet-activating factor receptor (PTAFR)	DTT	PTAFR	3.53E-02	0.33	2.12

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 800004382)
2	Effect of the PAF-receptor antagonist SM-12502 on human platelets. Inflammation. 1996 Feb;20(1):71-85.
3	Essential requirements for substrate binding affinity and selectivity toward human CYP2 family enzymes. Arch Biochem Biophys. 2003 Jan 1;409(1):32-44.