Details of the Drug

General Information of Drug (ID: DMTG18I)

Drug Name
Aleglitazar
Synonyms RO7; Aleglitazar (USAN); 2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzothiophen-7-yl]propanoic Acid
Indication
Disease Entry ICD 11 Status REF
Type-2 diabetes 5A11 Discontinued in Phase 3 [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 437.5
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H23NO5S
IUPAC Name
(2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoic acid
Canonical SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)C[C@@H](C(=O)O)OC
InChI
InChI=1S/C24H23NO5S/c1-15-19(25-23(30-15)16-6-4-3-5-7-16)10-12-29-20-9-8-17(14-21(28-2)24(26)27)22-18(20)11-13-31-22/h3-9,11,13,21H,10,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKey
DAYKLWSKQJBGCS-NRFANRHFSA-N
Cross-matching ID
PubChem CID
10274777
CAS Number
475479-34-6
UNII
41T4OAG59U
DrugBank ID
DB08915
TTD ID
D0B9EN
INTEDE ID
DR1792
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2C8 (CYP2C8)
Main DME 		DES5XRU CP2C8_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Type-2 diabetes
ICD Disease Classification 5A11
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Peroxisome proliferator-activated receptor alpha (PPARA) DTT PPARA 1.74E-01 -0.17 -0.3
Cytochrome P450 2C8 (CYP2C8) DME CYP2C8 4.79E-01 -1.88E-02 -1.73E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7405).
2 Clinical pipeline report, company report or official report of Roche (2009).
3 Exposure and response analysis of aleglitazar on cardiovascular risk markers and safety outcomes: an analysis of the AleCardio trial. Diabetes Obes Metab. 2020 Jan;22(1):30-38.