ID: ALA166171

Max Phase: Preclinical

Molecular Formula: C50H57NO15

Molecular Weight: 912.00

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)c5ccccc5)cc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C

Standard InChI:  InChI=1S/C50H57NO15/c1-26-32(63-44(59)39(56)36(51-45(60)66-46(3,4)5)28-19-21-30(22-20-28)37(54)29-15-11-9-12-16-29)24-50(61)42(64-43(58)31-17-13-10-14-18-31)40-48(8,41(57)38(55)35(26)47(50,6)7)33(53)23-34-49(40,25-62-34)65-27(2)52/h9-22,32-34,36,38-40,42,53,55-56,61H,23-25H2,1-8H3,(H,51,60)/t32-,33-,34+,36-,38+,39+,40-,42-,48+,49-,50+/m0/s1

Standard InChI Key:  OMQAQZGDRCRRBT-UPTBTMBVSA-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: 912.00

Molecular Weight (Monoisotopic): 911.3728

AlogP: 4.49

#Rotatable Bonds: 10

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: 11.87

CX Basic pKa:

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.08

Np Likeness Score: 1.63

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