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

General Information of Drug (ID: DR0570)
Drug Name
Elvitegravir
Synonyms
Elvitegravir; Elvitegravir (GS-9137); Elvitegravir (GS-9137, JTK-303); JTK 303; JTK-303; (S)-6-(3-chloro-2-fluorobenzyl)-1-(1-hydroxy-3-methylbutan-2-yl)-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; 4GDQ854U53; 6-(3-Chloro-2-fluorobenzyl)-1-[1(S)-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; 697761-98-1; CHEBI:72289; CHEMBL204656; EVG; GS 9137; GS-9137; UNII-4GDQ854U53
Indication Human immunodeficiency virus infection [ICD11: 1C60] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 447.9 Topological Polar Surface Area 87.1
Heavy Atom Count 31 Rotatable Bond Count 7
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
5277135
PubChem SID
7843482 ; 8615111 ; 12015964 ; 16816905 ; 39286528 ; 57357690 ; 78878548 ; 87457715 ; 87457725 ; 99436935 ; 103481427 ; 104067806 ; 113844313 ; 124757574 ; 125164378 ; 134964404 ; 135269865 ; 136348707 ; 136367562 ; 136367953 ; 137006544 ; 139530791 ; 143498895 ; 144115938 ; 152237703 ; 152258597 ; 152344346 ; 160647432 ; 160962968 ; 162011862 ; 162037756 ; 162201766 ; 164198365 ; 172096660 ; 174007151 ; 174530418 ; 175266793 ; 176484884 ; 177748762 ; 180387581 ; 188899508 ; 198992862 ; 208265476 ; 223400590 ; 223705173 ; 223723295 ; 224244595 ; 227014509 ; 247090214 ; 249814482
ChEBI ID
CHEBI:72289
CAS Number
697761-98-1
TTD Drug ID
D0QD1G
Formula
C23H23ClFNO5
Canonical SMILES
CC(C)C(CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O
InChI
1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
InChIKey
JUZYLCPPVHEVSV-LJQANCHMSA-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
Elvitegravir Metabolite M1 DM016345
73002501
Oxidation - HYDROXYLATION 1 [4]
Elvitegravir Metabolite M4 DM018097 N. A. Conjugation - Glucuronidation 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009950 Elvitegravir Elvitegravir Metabolite M1 Oxidation - HYDROXYLATION CYP3A4 [4]
MR009951 Elvitegravir Elvitegravir Metabolite M4 Conjugation - Glucuronidation UGT1A1 ... [4]
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]
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME0004 Homo sapiens
UD11_HUMAN
2.4.1.17
[3]
UDP-glucuronosyltransferase 1A3 (UGT1A3) DME0041 Homo sapiens
UD13_HUMAN
2.4.1.17
[4]
References
1 Elvitegravir was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 FDA Label of Elvitegravir. The 2020 official website of the U.S. Food and Drug Administration.
3 Elvitegravir for the treatment of HIV infection. Drugs Today (Barc). 2014 Mar;50(3):209-17.
4 In vitro resistance selections using elvitegravir, raltegravir, and two metabolites of elvitegravir M1 and M4

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