ID: ALA354100

Max Phase: Preclinical

Molecular Formula: C45H55NO15

Molecular Weight: 849.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI:  InChI=1S/C45H55NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35?,37-,43+,44-,45+/m0/s1

Standard InChI Key:  LEMYAXKYCOBYOJ-FREYRPHJSA-N

Molecule Features

Natural Product: Yes

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: 849.93

Molecular Weight (Monoisotopic): 849.3572

AlogP: 3.83

#Rotatable Bonds: 9

Polar Surface Area: 230.52

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.16

Np Likeness Score: 1.88

References

1. Wittman MD, Altstadt TJ, Fairchild C, Hansel S, Johnston K, Kadow JF, Long BH, Rose WC, Vyas DM, Wu MJ, Zoeckler ME..  (2001)  Synthesis of metabolically blocked paclitaxel analogues.,  11  (6): [PMID:11277525] [10.1016/s0960-894x(01)00066-x]

Source

Source(1):

• Scientific Literature