ID: ALA352336

Max Phase: Preclinical

Molecular Formula: C44H53NO15

Molecular Weight: 835.90

Molecule Type: Small molecule

Representations

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)c4ccc(C=O)cc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

Standard InChI:  InChI=1S/C44H53NO15/c1-22-27(57-38(53)33(50)31(45-39(54)60-40(3,4)5)25-16-14-24(20-46)15-17-25)19-44(55)36(58-37(52)26-12-10-9-11-13-26)34-42(8,35(51)32(49)30(22)41(44,6)7)28(48)18-29-43(34,21-56-29)59-23(2)47/h9-17,20,27-29,31-34,36,48-50,55H,18-19,21H2,1-8H3,(H,45,54)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1

Standard InChI Key:  YPPVYQKSVDBDTJ-BGKJQISDSA-N

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

Properties

Molecular Weight: 835.90

Molecular Weight (Monoisotopic): 835.3415

AlogP: 3.07

#Rotatable Bonds: 9

Polar Surface Area: 241.52

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.88

CX Basic pKa:

CX LogP: 2.63

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.11

Np Likeness Score: 1.87

References

1. Bourzat J, Lavelle F, Commercon A.  (1995)  Synthesis and biological activity of Para-substituted 3-phenyl docetaxel analogs,  5  (8): [10.1016/0960-894X(95)00118-D]

2. Sivakumar PM, Naga Vignesh, Ramesh Kumar G, Doble M.  (2012)  Computational approaches to enhance activity of taxanes as antimitotic agent,  21  (9): [10.1007/s00044-011-9779-x]

Source

Source(1):

• Scientific Literature