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

General Information of Drug (ID: DR3434)
Drug Name
Elagolix
Synonyms
Elagolix; 834153-87-6; UNII-5B2546MB5Z; NBI-56418; 5B2546MB5Z; NBI56418; NBI 56418; Elagolix [USAN:INN]; Orilissa; ELA gOLIX; Elagolix (USAN/INN); SCHEMBL1642523; GTPL8362; CHEMBL1208155; DTXSID40232348; ABT-620; 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid; EX-A1765; BCP08827; ZINC49888891; CS-5329; SB16700; DB11979; compound 10b [PMID 19006286]; HY-14789; AN-27202; D09335; Z-3253; 153E876; Butanoic acid, 4-(((1R)-2-(5-(2-flu
Indication Uterine leiomyoma [ICD11: 2E86] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 631.6 Topological Polar Surface Area 99.2
Heavy Atom Count 45 Rotatable Bond Count 12
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 11
Cross-matching ID
PubChem CID
11250647
CAS Number
834153-87-6
TTD Drug ID
D0UI3T
Formula
C32H30F5N3O5
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
InChI
InChI=1S/C32H30F5N3O5/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)/t25-/m0/s1
InChIKey
HEAUOKZIVMZVQL-VWLOTQADSA-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
Elagolix M1 PDM014663 N. A. Hydrolysis - Hydrolysis of cyclic N-acylurea 1 Human
Elagolix M2 PDM014664 N. A. Conjugation - Glycine conjugation 1 Human
Elagolix M3 PDM014665 N. A. Conjugation - O-Glucuronidation of aliphatic acid 1 Human
Elagolix M4 PDM014666 N. A. Conjugation - Carnitine conjugation 1 Human
Elagolix M6 PDM014667 N. A. Reduction - Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group 1 Gut microbial environment
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]
Cytochrome P450 3A (CYP3A) DMEN065 . Not Available Not Available [2]
UDP-glucuronyltransferase (UGT) DMEN064 . Not Available Not Available [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: 8362).
2 Quantitative Assessment of Elagolix Enzyme-Transporter Interplay and Drug-Drug Interactions Using Physiologically Based Pharmacokinetic Modeling

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