6-Aminohexyl 3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(3-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-Dglucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranosyl)-beta-D-glucopyranoside

ID: ALA2035127

Chembl Id: CHEMBL2035127

PubChem CID: 49844988

Max Phase: Preclinical

Molecular Formula: C78H135NO61

Molecular Weight: 2062.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12O)[C@H]%11O)[C@H]%10O)[C@H]9O)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C78H135NO61/c79-5-3-1-2-4-6-117-67-45(106)56(32(93)20(8-81)118-67)131-69-47(108)58(34(95)22(10-83)120-69)133-71-49(110)60(36(97)24(12-85)122-71)135-73-51(112)62(38(99)26(14-87)124-73)137-75-53(114)64(40(101)28(16-89)126-75)139-77-55(116)66(42(103)30(18-91)128-77)140-78-54(115)65(41(102)29(17-90)129-78)138-76-52(113)63(39(100)27(15-88)127-76)136-74-50(111)61(37(98)25(13-86)125-74)134-72-48(109)59(35(96)23(11-84)123-72)132-70-46(107)57(33(94)21(9-82)121-70)130-68-44(105)43(104)31(92)19(7-80)119-68/h19-78,80-116H,1-18,79H2/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+/m1/s1

Standard InChI Key:  GRAAWSJDVFIFHU-MXVQOHPQSA-N

Alternative Forms

1. Parent:

   

   ALA2035127

   (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-2-(6-aminohexoxy)-

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2062.88

Molecular Weight (Monoisotopic): 2061.7492

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Tanaka H, Kawai T, Adachi Y, Hanashima S, Yamaguchi Y, Ohno N, Takahashi T..  (2012)  Synthesis of β(1,3) oligoglucans exhibiting a Dectin-1 binding affinity and their biological evaluation.,  20  (12): [PMID:22578491] [10.1016/j.bmc.2012.04.017]

Source

Source(1):

• Scientific Literature