beta-D-Glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-3-deoxy-3-thio-beta-D-glucopyranose

ID: ALA3360822

Chembl Id: CHEMBL3360822

PubChem CID: 118724531

Max Phase: Preclinical

Molecular Formula: C18H32O15S

Molecular Weight: 520.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](S[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C18H32O15S/c19-1-4-7(22)10(25)11(26)17(31-4)33-14-8(23)5(2-20)32-18(12(14)27)34-15-9(24)6(3-21)30-16(29)13(15)28/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14+,15+,16-,17+,18+/m1/s1

Standard InChI Key:  GIQWOMSCDNYAMI-AKJQSPAISA-N

Alternative Forms

1. Parent:

   

   ALA3360822

   ---

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

Calculated Properties

Molecular Weight: 520.51

Molecular Weight (Monoisotopic): 520.1462

AlogP: -6.86

#Rotatable Bonds: 7

Polar Surface Area: 259.45

Molecular Species: NEUTRAL

HBA: 16

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.30

CX Basic pKa:

CX LogP: -6.16

CX LogD: -6.16

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.15

Np Likeness Score: 1.47

References

1. Sylla B, Legentil L, Saraswat-Ohri S, Vashishta A, Daniellou R, Wang HW, Vetvicka V, Ferrières V..  (2014)  Oligo-β-(1 → 3)-glucans: impact of thio-bridges on immunostimulating activities and the development of cancer stem cells.,  57  (20): [PMID:25268857] [10.1021/jm500506b]

Source

Source(1):

• Scientific Literature