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

General Information of Drug (ID: DR3452)
Drug Name
Palovarotene
Synonyms R-667; RG-667; Retinoid receptor agonist, Roche; Ro-3300074; Ro-330074
Indication Fibrodysplasia ossificans progressiva [ICD11: FB31] Phase 3 [1]
Emphysema [ICD11: ICD11: CA21] Phase 2 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 414.5 Topological Polar Surface Area 55.1
Heavy Atom Count 31 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
10295295
CAS Number
410528-02-8
TTD Drug ID
D0H8OH
Formula
C27H30N2O2
Canonical SMILES
CC1(CCC(C2=C1C=C(C(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)CN4C=CC=N4)(C)C)C
InChI
InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+
InChIKey
YTFHCXIPDIHOIA-DHZHZOJOSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
Palovarotene M1 PDM014671 N. A. Conjugation - Glycine conjugation 1 Human
Palovarotene M2 PDM014672 N. A. Conjugation - O-Glucuronidation of aromatic acid 1 Human
Palovarotene M3 PDM014673 N. A. Conjugation - Carnitine conjugation 1 Human
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
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3]
References
1 ClinicalTrials.gov (NCT03312634) An Efficacy and Safety Study of Palovarotene for the Treatment of Fibrodysplasia Ossificans Progressiva. (MOVE). U.S. National Institutes of Health.
2 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: 8276).
3 A Pharmacokinetic, Safety, and Tolerability Trial of Palovarotene in Healthy Japanese and Non-Japanese Participants

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