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

General Information of Drug (ID: DR0520)
Drug Name
Docetaxel
Synonyms
Docetaxel anhydrous; Docetaxel, 98%; Docetaxel, Trihydrate; Docetaxol; Docetaxolum [INN-Latin]; RP 56976; RP-56976; Taxotere; Taxotere (TN); XRP6976; docetaxel; 114977-28-5; 699121PHCA; CHEBI:4672; DSSTox_CID_20464; DSSTox_GSID_40464; DSSTox_RID_79497; EmDOC; MFCD00800737; N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel; N-debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol; N-debenzoyl-N-Boc-10-deacetyl taxol; N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyltaxol; NSC 628503; NSC-628503; NSC628503; TXL; UNII-699121PHCA
Indication Breast cancer [ICD11: 2C60] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 807.9 Topological Polar Surface Area 224
Heavy Atom Count 58 Rotatable Bond Count 13
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 14
Cross-matching ID
PubChem CID
148124
PubChem SID
13410 ; 494081 ; 822539 ; 833094 ; 7890914 ; 7979114 ; 10249812 ; 12014196 ; 14791415 ; 14815974 ; 17424977 ; 24845209 ; 26683886 ; 46225079 ; 46506766 ; 53790583 ; 56310805 ; 56310954 ; 56311107 ; 56311313 ; 56311574 ; 56312625 ; 56312880 ; 56312940 ; 56312941 ; 56313207 ; 56313989 ; 56314033 ; 56314070 ; 56314178 ; 56314280 ; 57346703 ; 78743198 ; 81044598 ; 87678200 ; 92308884 ; 92711403 ; 96024562 ; 99319097 ; 103172104 ; 104418276 ; 117664410 ; 117682515 ; 124950708 ; 126606827 ; 126630894 ; 126657365 ; 134337881 ; 136340291 ; 136375539
ChEBI ID
CHEBI:4672
CAS Number
114977-28-5
TTD Drug ID
D0O5WP
Formula
C43H53NO14
Canonical SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI
1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
InChIKey
ZDZOTLJHXYCWBA-VCVYQWHSSA-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
Hydroxy-Docetaxel DM000124
15765778
Oxidation - Hydroxylation 1 [4] , [5]
Unclear DM009999 N. A. Unclear 1 [6]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000890 Docetaxel Hydroxy-Docetaxel Oxidation - Hydroxylation CYP3A4 [4], [5]
MR000891 Docetaxel . Unclear CYP3A5 [6]
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]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[3]
Cytochrome P450 3A7 (CYP3A7) DME0015 Homo sapiens
CP3A7_HUMAN
1.14.14.1
[3]
References
1 Docetaxel was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Randomized pharmacokinetic and pharmacodynamic study of docetaxel: dosing based on body-surface area compared with individualized dosing based on cytochrome P450 activity estimated using a urinary metabolite of exogenous cortisol. J Clin Oncol. 2005 Feb 20;23(6):1061-9.
3 Drug Interactions Flockhart Table
4 Increased activity of CYP3A enzyme in primary cultures of rat hepatocytes treated with docetaxel: comparative evaluation with paclitaxel Cancer Chemother Pharmacol. 2001 Aug;48(2):115-22. doi: 10.1007/s002800100283.
5 LABEL:OCETAXEL ANHYDROUS injection
6 Drug Interactions Flockhart Table:Docetaxel

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