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

General Information of Drug (ID: DR5686)
Drug Name
Elagolix sodium
Synonyms
Elagolix sodium salt; UNII-5948VUI423; Elagolix sodium [USAN]; 5948VUI423; Elagolix sodium (USAN); SCHEMBL1641994; NBI 56418NA; NBI-56418-NA; MolPort-003-984-965; NBI-56418 NA; DQYGXRQUFSRDCH-UQIIZPHYSA-M; AKOS030524154; VA12044; KS-0000063K; KB-76766; HY-14369; AC-29671; CS-0003317; D09336
Indication Endometriosis [ICD11: GA10] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 653.6 Topological Polar Surface Area 102
Heavy Atom Count 46 Rotatable Bond Count 12
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
24785956
CAS Number
832720-36-2
TTD Drug ID
D0VG7Y
Formula
C32H29F5N3NaO5
Canonical SMILES
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)[O-])C4=C(C(=CC=C4)OC)F.[Na+]
InChI
InChI=1S/C32H30F5N3O5.Na/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33;/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42);/q;+1/p-1/t25-;/m0./s1
InChIKey
DQYGXRQUFSRDCH-UQIIZPHYSA-M
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
Elagolix sodium M1 PDM013292 N. A. Hydrolysis - Hydrolysis of cyclic N-acylurea 1 Human
Elagolix sodium M2 PDM013293
25156399
Oxidation - beta-Oxidation of carboxylic acid 1 Gut microbial environment
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]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
References
1 2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
2 DrugBank(Pharmacology-Metabolism):Elagolix sodium

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