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

ID: ALA3360825

Chembl Id: CHEMBL3360825

PubChem CID: 118724534

Max Phase: Preclinical

Molecular Formula: C24H42O19S2

Molecular Weight: 698.72

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](S[C@H]4[C@H](O)[C@@H](CO)OC(O)[C@@H]4O)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/C24H42O19S2/c25-1-5-9(29)13(33)14(34)22(40-5)43-18-10(30)6(2-26)41-23(15(18)35)45-20-12(32)8(4-28)42-24(17(20)37)44-19-11(31)7(3-27)39-21(38)16(19)36/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14-,15-,16-,17-,18+,19+,20+,21?,22+,23+,24+/m1/s1

Standard InChI Key:  WPBGEENVKXESKN-UKPDYPBGSA-N

Alternative Forms

1. Parent:

   

   ALA3360825

   ---

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: 698.72

Molecular Weight (Monoisotopic): 698.1762

AlogP: -8.32

#Rotatable Bonds: 10

Polar Surface Area: 329.37

Molecular Species: NEUTRAL

HBA: 21

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.32

CX Basic pKa:

CX LogP: -7.62

CX LogD: -7.62

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: 1.11

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