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Also known as: 333754-36-2, Dj-927, Tesetaxel [inn], Ug97lo5m8y, [(2r,4s,6s,7r,10r,13s,14r,15s,16s,18s)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2r,3s)-3-(3-fluoropyridin-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate, Unii-ug97lo5m8y

Molecular Formula

C₄₆H₆₀FN₃O₁₃

Molecular Weight

882.0 g/mol

InChI Key

MODVSQKJJIBWPZ-VLLPJHQWSA-N

FDA UNII

UG97LO5M8Y

Tesetaxel is a semi-synthetic, orally bioavailable taxane derivative with potential antineoplastic and antiangiogenic properties. Tesetaxel binds to and stabilizes tubulin, promoting microtubule assembly and thereby preventing microtubule depolymerization. This may lead to cell cycle arrest and an inhibition of cell proliferation. This agent may also inhibit pro-angiogenic factors such as vascular endothelial growth factor (VEGF). As it represents poor substrate for P-glycoprotein-related drug resistance mechanisms, this agent may be useful for treating multi-drug resistant tumors.

1 2D Structure

Tesetaxel

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2R,3S)-3-(3-fluoropyridin-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

2.1.2 InChI

InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1

2.1.3 InChI Key

MODVSQKJJIBWPZ-VLLPJHQWSA-N

2.1.4 Canonical SMILES

CC1=C2C3C(C4(CCC5C(C4C(C(C2(C)C)(CC1OC(=O)C(C(C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)OC(O3)CN(C)C

2.1.5 Isomeric SMILES

CC1=C2[C@@H]3[C@H]([C@@]4(CC[C@@H]5[C@]([C@H]4[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C6=C(C=CC=N6)F)NC(=O)OC(C)(C)C)O)O)OC(=O)C7=CC=CC=C7)(CO5)OC(=O)C)C)O[C@@H](O3)CN(C)C

2.2 Other Identifiers

2.2.1 UNII

UG97LO5M8Y

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Dj-927

2. Dj927

2.3.2 Depositor-Supplied Synonyms

1. 333754-36-2

2. Dj-927

3. Tesetaxel [inn]

4. Ug97lo5m8y

5. [(2r,4s,6s,7r,10r,13s,14r,15s,16s,18s)-13-acetyloxy-4-[(dimethylamino)methyl]-18-[(2r,3s)-3-(3-fluoropyridin-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] Benzoate

6. Unii-ug97lo5m8y

7. Dj927

8. Dj 927

9. Tesetaxel [who-dd]

10. Chembl2107787

11. Schembl12060837

12. Dtxsid00870326

13. Db12019

14. Hy-16491

15. Cs-0006362

16. Q7705452

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₄₆H₆₀FN₃O₁₃
Molecular Weight	882.0 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	15
Exact Mass	881.41101714 g/mol
Monoisotopic Mass	881.41101714 g/mol
Topological Polar Surface Area	202 Å²
Heavy Atom Count	63
Formal Charge	0
Complexity	1780
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1