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Compounds
ALA2035129

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

ID: ALA2035129

Chembl Id: CHEMBL2035129

PubChem CID: 49845138

Max Phase: Preclinical

Molecular Formula: C54H95NO41

Molecular Weight: 1414.32

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

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]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/C54H95NO41/c55-5-3-1-2-4-6-81-47-33(74)40(24(65)16(8-57)82-47)91-49-35(76)42(26(67)18(10-59)84-49)93-51-37(78)44(28(69)20(12-61)86-51)95-53-39(80)46(30(71)22(14-63)88-53)96-54-38(79)45(29(70)21(13-62)89-54)94-52-36(77)43(27(68)19(11-60)87-52)92-50-34(75)41(25(66)17(9-58)85-50)90-48-32(73)31(72)23(64)15(7-56)83-48/h15-54,56-80H,1-14,55H2/t15-,16-,17-,18-,19-,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+/m1/s1

Standard InChI Key: WVEKXLWWDSTEFH-YBDSQWEXSA-N

Alternative Forms

Parent:

ALA2035129
(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-[(2R,3R,4S,5R,6R)-2-(6-aminohexoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan

Associated Targets(Human)

CLEC7A Tbio C-type lectin domain family 7 member A (8 Activities)

Discover Target: CLEC7A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TLR4 Tchem Toll-like receptor 4 (970 Activities)

Discover Target: TLR4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Clec7a C-type lectin domain family 7 member A (8 Activities)

Discover Target: Clec7a

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 1414.32	Molecular Weight (Monoisotopic): 1413.5380	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