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

General Information of Drug (ID: DR3334)
Drug Name
PTC299
Synonyms
6-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridinyl)imidazo(2,1-b)thiazole; skf-86002; 72873-74-6; Skf 86002; F 86002; F 86002-A(2); UNII-9R6QDF1UO7; 9R6QDF1UO7; CHEMBL313417; 5-(4-Pyridyl)-6-(4-fluorophenyl)-2,3-dihydroimidazo(2,1-b)-thiazole; 4-[6-(4-fluorophenyl)-2H,3H-imidazo[2,1-b][1,3]thiazol-5-yl]pyridine; 6-(4-fluorophenyl)-5-(4-pyridyl)-2,3-dihydroimidazo[2,1-b]thiazole; 6-(4-Fluorophenyl)-2,3-dihydro-5-(4-pyridyl)imidazo[2,1-b]thiazole; Imidazo(2,1-b)thiazole,; SK&F 86002
Indication Rheumatoid arthritis [ICD11: FA20] Phase 2 [1]
Solid tumour/cancer [ICD11: ICD11: 2A00-2F9Z] Phase 2 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 467.3 Topological Polar Surface Area 54.6
Heavy Atom Count 32 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
49787172
TTD Drug ID
D05VVX
Formula
C25H20Cl2N2O3
Canonical SMILES
COC1=CC=C(C=C1)[C@H]2C3=C(CCN2C(=O)OC4=CC=C(C=C4)Cl)C5=C(N3)C=CC(=C5)Cl
InChI
InChI=1S/C25H20Cl2N2O3/c1-31-18-7-2-15(3-8-18)24-23-20(21-14-17(27)6-11-22(21)28-23)12-13-29(24)25(30)32-19-9-4-16(26)5-10-19/h2-11,14,24,28H,12-13H2,1H3/t24-/m0/s1
InChIKey
SRSHBZRURUNOSM-DEOSSOPVSA-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
O-Desmethyl emvododstat DM016129
49833403
Unclear - Unclear 1 [3]
O-Desmethyl emvododstat glucuronide DM019765 N. A. Unclear - Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012497 PTC299 O-Desmethyl emvododstat Unclear - Unclear CYP3A4 ... [3]
MR012498 O-Desmethyl emvododstat O-Desmethyl emvododstat glucuronide Unclear - 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
[3]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_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 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: 6040).
2 ClinicalTrials.gov (NCT00911248) PTC299 for Treatment of Neurofibromatosis Type 2. U.S. National Institutes of Health.
3 In vitro metabolism, pharmacokinetics and drug interaction potentials of emvododstat, a DHODH inhibitor

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