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

General Information of Drug (ID: DR1409)
Drug Name
QLT-091001
Synonyms
Crystalets; Davitan A 650; Myvak (VAN); Myvax (VAN); O~15~-acetylretinol; RETINYL ACETATE; RO 1-5275; Retinol acetate; Retinol, acetate; Retinol, acetate, all-trans-; Retinyl acetate, all-trans-; Vitamin A acetate; Vitamin A acetate (VAN); Vitamin A alcohol acetate; Vitamin A ester; Vitamin A1 acetate; all-trans-Retinol acetate; all-trans-Retinyl acetate; all-trans-Retinylacetate; all-trans-Vitamin A acetate; trans-Retinol Acetate; 127-47-9; Acetic acid, retinyl ester; CCRIS 1907; NSC 122045; UNII-3LE3D9D6OY
Indication Barrett esophagus [ICD11: DA23] Phase 2/3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 328.5 Topological Polar Surface Area 26.3
Heavy Atom Count 24 Rotatable Bond Count 7
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
638034
ChEBI ID
CHEBI:32095
CAS Number
127-47-9
Formula
C22H32O2
Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCOC(=O)C)C)C
InChI
1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+
InChIKey
QGNJRVVDBSJHIZ-QHLGVNSISA-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
3-Hydroxyretinol DM005683
6505649
Oxidation - Hydrolyzationn 1 [2]
4-Hydroxyretinol DM005682
6080476
Oxidation - Hydrolyzationn 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006063 QLT-091001 4-Hydroxyretinol Oxidation - Hydrolyzationn CYP2C8 [2]
MR006064 QLT-091001 3-Hydroxyretinol Oxidation - Hydrolyzationn CYP2C8 [2]
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 ClinicalTrials.gov (NCT02614703) "Acetic Acid Chromoendoscopy in Barrett's Esophagus Surveillance.
2 Effects of arachidonic acid, prostaglandins, retinol, retinoic acid and cholecalciferol on xenobiotic oxidations catalysed by human cytochrome P450 enzymes. Xenobiotica. 1999 Mar;29(3):231-41.

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