ID: ALA45004

Max Phase: Preclinical

Molecular Formula: C46H49NO13

Molecular Weight: 823.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)[C@@]3(CO3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)CC(O)([C@@H](OC(=O)c4ccccc4)C21)C3(C)C

Standard InChI:  InChI=1S/C46H49NO13/c1-25-30(58-40(53)34(50)33(27-15-9-6-10-16-27)47-38(51)28-17-11-7-12-18-28)22-46(55)37(59-39(52)29-19-13-8-14-20-29)36-43(5,41(54)45(24-57-45)35(25)42(46,3)4)31(49)21-32-44(36,23-56-32)60-26(2)48/h6-20,30-34,36-37,49-50,55H,21-24H2,1-5H3,(H,47,51)/t30-,31-,32?,33-,34+,36?,37-,43+,44-,45+,46?/m0/s1

Standard InChI Key:  KUYYUVAEIFHOCQ-IPERGYBJSA-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: 823.89

Molecular Weight (Monoisotopic): 823.3204

AlogP: 3.57

#Rotatable Bonds: 9

Polar Surface Area: 207.52

Molecular Species: NEUTRAL

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.95

CX Basic pKa:

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.11

Np Likeness Score: 1.65

References

1. Walker MA, Johnson TD, Huang S, Vyas DM, Kadow JF..  (2001)  Synthesis of a novel C-10 spiro-epoxide of paclitaxel.,  11  (13): [PMID:11425537] [10.1016/s0960-894x(01)00280-3]

Source

Source(1):

• Scientific Literature