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

General Information of Drug (ID: DR1871)
Drug Name
CS-505
Synonyms
Pactimibe; Pactimibe [INN:BAN]; SCHEMBL282098; TXIIZHHIOHVWJD-UHFFFAOYSA-N; ZINC1545445; (7-(2,2-Dimethylpropanamido)-4,6-dimethyl-1-octylindolin-5-yl)acetic acid; 189198-30-9; 198P309; 2-[7-(2,2-dimethylpropanoylamino)-4,6-dimethyl-1-octyl-indolin-5-yl]acetic acid; D874R9PZ9T; AC1MIXTD; AN-30445; BDBM50263192; CHEMBL478858; CTK0H7032; DB12971; DTXSID80172315; UNII-D874R9PZ9T; [7-(2,2-Dimethylpropanamido)-4,6-dimethyl-1-octylindolin-5-yl]acetic acid
Indication Arteriosclerosis obliterans [ICD11: BD40] Phase 2/3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 416.6 Topological Polar Surface Area 69.6
Heavy Atom Count 30 Rotatable Bond Count 11
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
3081927
CAS Number
189198-30-9
TTD Drug ID
D02GWF
Formula
C25H40N2O3
Canonical SMILES
CCCCCCCCN1CCC2=C(C(=C(C(=C21)NC(=O)C(C)(C)C)C)CC(=O)O)C
InChI
1S/C25H40N2O3/c1-7-8-9-10-11-12-14-27-15-13-19-17(2)20(16-21(28)29)18(3)22(23(19)27)26-24(30)25(4,5)6/h7-16H2,1-6H3,(H,26,30)(H,28,29)
InChIKey
TXIIZHHIOHVWJD-UHFFFAOYSA-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-125528 DM006050
15895571
Oxidation - Oxidationn 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006514 CS-505 R-125528 Oxidation - Oxidationn CYP2D6 [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
References
1 ClinicalTrials.gov (NCT00151788) Efficacy and Safety of the ACAT Inhibitor CS-505 (Pactimibe) for Reducing the Progression of Carotid Artery Disease. This Study is Also Known as CAPTIVATE..
2 Novel binding mode of the acidic CYP2D6 substrates pactimibe and its metabolite R-125528. Drug Metab Dispos. 2008 Sep;36(9):1938-43.

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