3'-N-de-tert-butoxycarbonyl-3'-[2-(1,1,1-trifluoro-2-methyl)propyloxycarbonyl]-docetaxel

ID: ALA3781527

Chembl Id: CHEMBL3781527

PubChem CID: 127032551

Max Phase: Preclinical

Molecular Formula: C43H50F3NO14

Molecular Weight: 861.86

Molecule Type: Small molecule

Names and Identifiers

Canonical 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(F)(F)F)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C

Standard InChI:  InChI=1S/C43H50F3NO14/c1-21-25(58-36(54)31(51)29(23-14-10-8-11-15-23)47-37(55)61-39(5,6)43(44,45)46)19-42(56)34(59-35(53)24-16-12-9-13-17-24)32-40(7,33(52)30(50)28(21)38(42,3)4)26(49)18-27-41(32,20-57-27)60-22(2)48/h8-17,25-27,29-32,34,49-51,56H,18-20H2,1-7H3,(H,47,55)/t25-,26-,27+,29-,30+,31+,32?,34-,40+,41-,42+/m0/s1

Standard InChI Key:  KDNQXWLCGMTBNC-AKZMKBASSA-N

Alternative Forms

1. Parent:

   

   ALA3781527

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 861.86

Molecular Weight (Monoisotopic): 861.3183

AlogP: 3.80

#Rotatable Bonds: 9

Polar Surface Area: 224.45

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.89

CX Basic pKa: ┄

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.14

Np Likeness Score: 1.79

References

1. Tang ML, Zhou L, Chang J, Hu ZH, Qin Y, Sun X..  (2016)  Differential metabolism of 3FDT and docetaxel in RLMs, rats, and HLMs.,  113  [PMID:26922231] [10.1016/j.ejmech.2016.02.007]

Source

Source(1):

• Scientific Literature