ID: ALA4066780

Max Phase: Preclinical

Molecular Formula: C36H58O9

Molecular Weight: 634.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C36H58O9/c1-19(2)20-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(20)36)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h20-30,37-42H,1,7-18H2,2-6H3/t20-,21?,22+,23+,24+,25-,26-,27+,28-,29+,30-,32-,33-,34+,35+,36-/m0/s1

Standard InChI Key:  MWEWSPNXJWFDDQ-MZUIJEKJSA-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: 634.85

Molecular Weight (Monoisotopic): 634.4081

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 156.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.19

CX Basic pKa:

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: 2.84

References

1. Wang WW, Xu SH, Zhao YZ, Zhang C, Zhang YY, Yu BY, Zhang J..  (2017)  Microbial hydroxylation and glycosylation of pentacyclic triterpenes as inhibitors on tissue factor procoagulant activity.,  27  (4): [PMID:28109788] [10.1016/j.bmcl.2016.12.066]

Source

Source(1):

• Scientific Literature