Details of the Drug

General Information of Drug (ID: DMJ816F)

Drug Name

Sodelglitazar

Synonyms

Sodelglitazar; 447406-78-2; UNII-6G973E04VI; 6G973E04VI; GW677954; Sodelglitazar [USAN:INN]; 2-[4-[[[2-[2-Fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methyl]sulfanyl]-2-methylphenoxy]-2-methylpropanoic acid; 2-(4-(((2-(2-Fluoro-4-(trifluoromethyl)phenyl)-4-methyl-1,3-thiazol-5-yl)methyl)sulfanyl)-2-methylphenoxy)-2-methylpropanoic acid; Sodelglitazar (USAN); SCHEMBL4822839; CHEMBL2104984; DTXSID90196289; ZUGQWAYOWCBWGM-UHFFFAOYSA-N; ZINC1553281; AN-28238; ACM447406782; FT-0743554; D06647; 406S782; Propanoic ac

Indication

Disease Entry	ICD 11	Status	REF
Hyperlipidaemia	5C80	Discontinued in Phase 2	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

499.5

Logarithm of the Partition Coefficient (xlogp)

6.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C23H21F4NO3S2
IUPAC Name: 2-[4-[[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid
Canonical SMILES: CC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=C(C=C(C=C3)C(F)(F)F)F)C)OC(C)(C)C(=O)O
InChI: InChI=1S/C23H21F4NO3S2/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)32-11-19-13(2)28-20(33-19)16-7-5-14(10-17(16)24)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)
InChIKey: ZUGQWAYOWCBWGM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9805950
CAS Number: 447406-78-2
DrugBank ID: DB16332
TTD ID: D01JGG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor alpha (PPARA)	TTJ584C	PPARA_HUMAN	Agonist	[2]
Peroxisome proliferator-activated receptor delta (PPARD)	TT2JWF6	PPARD_HUMAN	Agonist	[2]
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	TTZMAO3	PPARG_HUMAN	Agonist	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Hyperlipidaemia

ICD Disease Classification

5C80

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)	DTT	PPARG	2.41E-01	-0.06	-0.25
Peroxisome proliferator-activated receptor delta (PPARD)	DTT	PPARD	3.78E-01	9.87E-03	0.06

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 800018093)
2	Docking and molecular dynamics simulations of peroxisome proliferator activated receptors interacting with pan agonist sodelglitazar. Protein Pept Lett. 2011 Oct;18(10):1021-7.