ID: ALA435275

Max Phase: Preclinical

Molecular Formula: C49H57NO14

Molecular Weight: 883.99

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

Standard InChI:  InChI=1S/C49H57NO14/c1-26-32(61-43(57)38(54)36(50-44(58)64-45(3,4)5)30-21-19-29(20-22-30)28-15-11-9-12-16-28)24-49(59)41(62-42(56)31-17-13-10-14-18-31)39-47(8,40(55)37(53)35(26)46(49,6)7)33(52)23-34-48(39,25-60-34)63-27(2)51/h9-22,32-34,36-39,41,52-54,59H,23-25H2,1-8H3,(H,50,58)/t32-,33-,34+,36-,37+,38+,39-,41-,47+,48-,49+/m0/s1

Standard InChI Key:  XSPQSULOKGHGFZ-MUQZGBOESA-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: 883.99

Molecular Weight (Monoisotopic): 883.3779

AlogP: 4.93

#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: 11.90

CX Basic pKa:

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.11

Np Likeness Score: 1.68

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