DOCETAXEL


Trade Names	DOCEFREZ DOCETAXEL TAXOTERE
Synonyms	Bind 014 CKD-810 Docefrez Docetaxel Docetaxel (as trihydrate) Docetaxel anhydrous Docetaxel hydrate Docetaxel trihydrate NSC-628503 RP 56976 RP-56976 Taxceus Taxotere XRP6976
Status
Molecule Category	Mixture
ATC	L01CD02
UNII	699121PHCA
EPA CompTox	DTXSID0040464

Structure


InChI Key	ZDZOTLJHXYCWBA-VCVYQWHSSA-N
Smiles	CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChI	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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C43H53NO14
Molecular Weight	807.89
AlogP	3.26
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	224.45
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	58.0

Pharmacology

Mechanism of Action	Action	Reference
Tubulin inhibitor	INHIBITOR	Wikipedia FDA

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family	-	-	0.82	-	-
Membrane receptor Family B G protein-coupled receptor Peptide receptor (family B GPCR) Glucagon-like receptor Growth hormone-releasing hormone receptor	-	0.14	-	-	-
Structural protein	-	500	-	-	-
Unclassified protein	-	-	-	-	98

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Bos taurus	-	-	-	-	33
Chlorocebus sabaeus	-	130	-	-	-
Gallus gallus	-	-	-	-	98
Homo sapiens	-	0.01149-950	-	-	0-75
Mus musculus	-	2-277	-	-	46.3
Trypanosoma cruzi	800	-	-	-	-

Target Conservation


Protein: Tubulin Description: Tubulin beta-4A chain Organism : Homo sapiens P04350 ENSG00000104833






Protein: Tubulin Description: Tubulin beta chain Organism : Homo sapiens P07437 ENSG00000196230










Protein: Tubulin Description: Tubulin alpha-3C chain Organism : Homo sapiens P0DPH7 ENSG00000198033












Protein: Tubulin Description: Tubulin alpha-1B chain Organism : Homo sapiens P68363 ENSG00000123416










Protein: Tubulin Description: Tubulin alpha-4A chain Organism : Homo sapiens P68366 ENSG00000127824










Protein: Tubulin Description: Tubulin beta-4B chain Organism : Homo sapiens P68371 ENSG00000188229














Protein: Tubulin Description: Tubulin beta-3 chain Organism : Homo sapiens Q13509 ENSG00000258947











Protein: Tubulin Description: Tubulin beta-2A chain Organism : Homo sapiens Q13885 ENSG00000137267











Protein: Tubulin Description: Tubulin beta-8 chain Organism : Homo sapiens Q3ZCM7 ENSG00000261456



Protein: Tubulin Description: Tubulin alpha-3E chain Organism : Homo sapiens Q6PEY2 ENSG00000152086











Protein: Tubulin Description: Tubulin alpha-1A chain Organism : Homo sapiens Q71U36 ENSG00000167552










Protein: Tubulin Description: Tubulin alpha-1C chain Organism : Homo sapiens Q9BQE3 ENSG00000167553










Protein: Tubulin Description: Tubulin beta-6 chain Organism : Homo sapiens Q9BUF5 ENSG00000176014











Protein: Tubulin Description: Tubulin beta-2B chain Organism : Homo sapiens Q9BVA1 ENSG00000137285













Protein: Tubulin Description: Tubulin beta-1 chain Organism : Homo sapiens Q9H4B7 ENSG00000101162

Cross References

Resources	Reference
ChEBI	4672
ChEMBL	CHEMBL92
DrugBank	DB01248
DrugCentral	939
FDA SRS	699121PHCA
Human Metabolome Database	HMDB0015378
Guide to Pharmacology	6809
KEGG	C11231
PDB	TXL
PharmGKB	PA449383
PubChem	148123
SureChEMBL	SCHEMBL4419
ZINC	ZINC000085537053
ChEBI	59809
ChEMBL	CHEMBL3545252
DrugBank	DB01248
FDA SRS	15H5577CQD
Guide to Pharmacology	6809
KEGG	C11231
PDB	TXL
PubChem	148123
SureChEMBL	SCHEMBL189599
ZINC	ZINC85537053

CONTENTS