(S)-3-(((S)-3-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tridecanoyl)oxy)tridecanoic acid

ID: ALA5271646

Chembl Id: CHEMBL5271646

Max Phase: Preclinical

Molecular Formula: C32H60O9

Molecular Weight: 588.82

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](CCCCCCCCCC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C32H60O9/c1-4-6-8-10-12-14-16-18-20-25(22-27(33)34)40-28(35)23-26(21-19-17-15-13-11-9-7-5-2)41-32-31(38)30(37)29(36)24(3)39-32/h24-26,29-32,36-38H,4-23H2,1-3H3,(H,33,34)/t24-,25-,26-,29-,30+,31+,32-/m0/s1

Standard InChI Key:  SQONOCJQJNZHLW-XRCZQCOVSA-N

Alternative Forms

1. Parent:

   

   ALA5271646

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 588.82

Molecular Weight (Monoisotopic): 588.4237

AlogP: 6.04

#Rotatable Bonds: 25

Polar Surface Area: 142.75

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.20

CX Basic pKa: ┄

CX LogP: 7.32

CX LogD: 4.29

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.07

Np Likeness Score: 1.27

References

1. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature