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

General Information of Drug (ID: DR2945)
Drug Name
CP-195543
Synonyms LB4 antagonist (RA), Pfizer; LB4 antagonist (inflammation), Pfizer; Leukotriene B4 antagonist (inflammation), Pfizer; Leukotriene B4 antagonist (rheumatoid arthritis), Pfizer
Indication Rheumatoid arthritis [ICD11: FA20] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 428.4 Topological Polar Surface Area 66.8
Heavy Atom Count 31 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
9823886
CAS Number
204981-48-6
TTD Drug ID
D0MM2K
Formula
C24H19F3O4
Canonical SMILES
C1[C@@H]([C@H](C2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)C(F)(F)F)C(=O)O)O)CC4=CC=CC=C4
InChI
InChI=1S/C24H19F3O4/c25-24(26,27)17-7-9-18(23(29)30)20(12-17)15-6-8-19-21(11-15)31-13-16(22(19)28)10-14-4-2-1-3-5-14/h1-9,11-12,16,22,28H,10,13H2,(H,29,30)/t16-,22+/m0/s1
InChIKey
NZQDWKCNBOELAI-KSFYIVLOSA-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
CP-195543 metabolite M11 DM017304 N. A. Conjugation - Glucuronidation 1 [3]
CP-195543 metabolite M12 DM017305 N. A. Conjugation - Glucuronidation 1 [3]
CP-195543 metabolite M3 DM017306 N. A. Unclear - Unclear 1 [3]
CP-195543 metabolite M5 DM017303 N. A. Oxidation - Oxidation 1 [3]
CP-195543 metabolite M6 DM017301 N. A. Oxidation - Oxidation 1 [3]
CP-195543 metabolite M1 DM017302 N. A. Unclear - Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008406 CP-195543 CP-195543 metabolite M6 Oxidation - Oxidation Unclear [3]
MR008408 CP-195543 CP-195543 metabolite M5 Oxidation - Oxidation Unclear [3]
MR008409 CP-195543 CP-195543 metabolite M11 Conjugation - Glucuronidation Unclear [3]
MR008410 CP-195543 CP-195543 metabolite M12 Conjugation - Glucuronidation Unclear [3]
MR008411 CP-195543 CP-195543 metabolite M3 Unclear - Unclear Unclear [3]
MR008407 CP-195543 metabolite M6 CP-195543 metabolite M1 Unclear - Unclear Unclear [3]
⏷ Show the Full List of 6 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
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: 6155).
2 Identification of the human cytochrome P450s responsible for the in vitro metabolism of a leukotriene B4 receptor antagonist, CP-195,543
3 Metabolism of CP-195,543, a leukotriene B4 receptor antagonist, in the Long-Evans rat and Cynomolgus monkey

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