Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1792)
Drug Name
R-1439
Synonyms
Aleglitazar; Aleglitazar (USAN); Aleglitazar [USAN:INN]; R-1439; RG-1439; RO-0728804; (2S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoic acid; (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid; (S)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-benzo[b]thiophen-7-yl}-propionic acid; 41T4OAG59U; 475479-34-6; C24H23NO5S; CHEMBL519504; R1439; RO7; UNII-41T4OAG59U
Indication Diabetes mellitus [ICD11: 5A10] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 437.5 Topological Polar Surface Area 110
Heavy Atom Count 31 Rotatable Bond Count 9
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
10274777
PubChem SID
15279780 ; 22652721 ; 35445984 ; 74374212 ; 74374213 ; 74671516 ; 96025528 ; 99444954 ; 103652550 ; 104120360 ; 126665625 ; 134339048 ; 135216342 ; 136349978 ; 137156430 ; 141536129 ; 160969520 ; 163620807 ; 163686133 ; 170501031 ; 175427152 ; 176250129 ; 178103977 ; 185988952 ; 198964037 ; 215784940 ; 223535497 ; 223670924 ; 223800328 ; 226798862 ; 241083923 ; 245949369 ; 252477574
CAS Number
475479-34-6
TTD Drug ID
D0B9EN
Formula
C24H23NO5S
Canonical SMILES
CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=C4C=CSC4=C(C=C3)CC(C(=O)O)OC
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
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
R-1439 M1 DM007027 N. A. Unclear 1 [3]
R-1439 M2 DM007025 N. A. Unclear 1 [3] , [4]
R-1439 M3 DM007026 N. A. Unclear 2 [3]
R-1439 M6 DM007028 N. A. Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007656 R-1439 R-1439 M2 Unclear Unclear [3], [4]
MR007658 R-1439 R-1439 M1 Unclear Unclear [3]
MR007659 R-1439 M1 R-1439 M6 Unclear Unclear [3]
MR007660 R-1439 M1 R-1439 M3 Unclear Unclear [3]
MR007657 R-1439 M2 R-1439 M3 Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C8 (CYP2C8) DME0018 Homo sapiens
CP2C8_HUMAN
1.14.14.1
[2]
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 800017317)
2 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.
3 Metabolism, excretion, and pharmacokinetics of [14c]-radiolabeled aleglitazar: a phase I, nonrandomized, open-label, single-center, single-dose study in healthy male volunteers
4 Non-clinical safety evaluation and risk assessment to human of aleglitazar, a dual PPAR / agonist, and its major human metabolite

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