Details of the Drug

General Information of Drug (ID: DM5SBUJ)

Drug Name
Sipoglitazar
Synonyms TAK-654
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 463.6
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C25H25N3O4S
IUPAC Name
3-[3-ethoxy-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
Canonical SMILES
CCOC1=NN(C=C1CCC(=O)O)CC2=CC=C(C=C2)OCC3=CSC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C25H25N3O4S/c1-2-31-24-20(10-13-23(29)30)15-28(27-24)14-18-8-11-22(12-9-18)32-16-21-17-33-25(26-21)19-6-4-3-5-7-19/h3-9,11-12,15,17H,2,10,13-14,16H2,1H3,(H,29,30)
InChIKey
SRFCAWATPLCLMG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9825652
CAS Number
342026-92-0
TTD ID
D0OW6Z

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 Modulator [1]
Peroxisome proliferator-activated receptor gamma (PPAR-gamma) TTZMAO3 PPARG_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Diabetic complication
ICD Disease Classification 5A2Y
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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Pharmacokinetics, safety, and tolerability of saroglitazar (ZYH1), a predominantly PPARalpha agonist with moderate PPARgamma agonist activity in healthy human subjects. Clin Drug Investig. 2013 Nov;33(11):809-16.