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Compounds
ALA1222110

N-((2S,3R,4R,5S,6R)-2-((2R,3S,4R,5R,6R)-5-acetamido-2-(((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)methyl)-4,6-dihydroxytetrahydro-2H-pyran-3-yloxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide

ID: ALA1222110

Chembl Id: CHEMBL1222110

PubChem CID: 49864584

Max Phase: Preclinical

Molecular Formula: C24H41N3O16

Molecular Weight: 627.60

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O

Standard InChI: InChI=1S/C24H41N3O16/c1-7(30)25-13-20(37)21(43-24-15(27-9(3)32)19(36)17(34)11(5-29)42-24)12(40-22(13)38)6-39-23-14(26-8(2)31)18(35)16(33)10(4-28)41-23/h10-24,28-29,33-38H,4-6H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+/m1/s1

Standard InChI Key: SSUUMLTVVTWINF-MJRDFPIJSA-N

Alternative Forms

Parent:

ALA1222110
GlcNAc(b1-4)[GlcNAc(b1-6)]b-GlcNAc

Associated Targets(Human)

CD69 Tchem Early activation antigen CD69 (107 Activities)

Discover Target: CD69

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

Associated Targets(non-human)

Klrb1a Killer cell lectin-like receptor subfamily B member 1A (24 Activities)

Discover Target: Klrb1a

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: 627.60	Molecular Weight (Monoisotopic): 627.2487	AlogP: -7.14	#Rotatable Bonds: 10
Polar Surface Area: 295.29	Molecular Species: NEUTRAL	HBA: 16	HBD: 11
#RO5 Violations: 3	HBA (Lipinski): 19	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.40	CX Basic pKa: ┄	CX LogP: -7.34	CX LogD: -7.34
Aromatic Rings: ┄	Heavy Atoms: 43	QED Weighted: 0.11	Np Likeness Score: 1.21

References

1. Kovalová A, Ledvina M, Saman D, Zyka D, Kubícková M, Zídek L, Sklenár V, Pompach P, Kavan D, Bílý J, Vanek O, Kubínková Z, Libigerová M, Ivanová L, Antolíková M, Mrázek H, Rozbeský D, Hofbauerová K, Kren V, Bezouska K.. (2010) Synthetic N-acetyl-D-glucosamine based fully branched tetrasaccharide, a mimetic of the endogenous ligand for CD69, activates CD69+ killer lymphocytes upon dimerization via a hydrophilic flexible linker., 53 (10): [PMID:20433142] [10.1021/jm100055b]

Source

Source(1):

Scientific Literature