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

General Information of Drug (ID: DR0674)
Drug Name
Everolimus
Synonyms
Everolimus; RAD 001; RAD-001; RAD001; Rapamycin, Afinitor; Afinitor Disperz; Certican; 42-O-(2-hydroxyethyl)-; SDZ-RAD; Votubia; Zortress; 159351-69-6; 40-O-(2-hydroxyethyl)-rapamycin; 42-O-(2-Hydroxyethyl)rapamycin; 9HW64Q8G6G; CHEBI:68478; NCGC00167512-01; UNII-9HW64Q8G6G
Indication Renal cell carcinoma [ICD11: 2C90] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 958.2 Topological Polar Surface Area 205
Heavy Atom Count 68 Rotatable Bond Count 9
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
6442177
PubChem SID
12014881 ; 14767667 ; 14865574 ; 50044230 ; 50112765 ; 56311446 ; 56312241 ; 56312580 ; 56313164 ; 91613187 ; 104178966 ; 134338463 ; 135156085 ; 136340120 ; 136929859 ; 137140572 ; 139754909 ; 143493384 ; 144206063 ; 151990396 ; 152236848 ; 152258132 ; 160645716 ; 160646971 ; 162189189 ; 174527790 ; 175265707 ; 177748738 ; 179150022 ; 203355779 ; 226396389
ChEBI ID
CHEBI:68478
CAS Number
159351-69-6
TTD Drug ID
D0K3QS
Formula
C53H83NO14
Canonical SMILES
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OCCO)C)C)O)OC)C)C)C)OC
InChI
1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
InChIKey
HKVAMNSJSFKALM-GKUWKFKPSA-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
24-hydroxy Everolimus DM000963 N. A. Oxidation - Hydroxylation 1 [3]
25-hydroxy Everolimus DM000962 N. A. Oxidation - Hydroxylation 1 [3]
39-O-desmethyl everolimus DM000964 N. A. Oxidation - Demethylation 1 [3] , [4]
46-hydroxy Everolimus DM000961 N. A. Oxidation - Hydroxylation 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000995 Everolimus 46-hydroxy Everolimus Oxidation - Hydroxylation CYP3A4 [3]
MR000996 Everolimus 25-hydroxy Everolimus Oxidation - Hydroxylation CYP3A4 [3]
MR000997 Everolimus 24-hydroxy Everolimus Oxidation - Hydroxylation CYP3A4 [3]
MR000998 Everolimus 39-O-desmethyl everolimus Oxidation - Demethylation CYP3A4 [3], [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]
References
1 Everolimus was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 The evolving experience using everolimus in clinical transplantation. Transplant Proc. 2004 Mar;36(2 Suppl):495S-499S.
3 Identification of everolimus metabolite patterns in trough blood samples of kidney transplant patients Ther Drug Monit. 2007 Oct;29(5):592-9. doi: 10.1097/FTD.0b013e3181570830.
4 Long-term cross-validation of everolimus therapeutic drug monitoring assays: the Zortracker study Ther Drug Monit. 2015 Jun;37(3):296-303. doi: 10.1097/FTD.0000000000000191.

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