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
UNII
6G973E04VI
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) 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) 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.