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Compounds
ALA3335529

(R)-2-((2S,3R,4S,5S,6R)-3-(benzoyloxy)-2-((2R,3R)-1,4-diisopropoxy-1,4-dioxo-3-((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)butan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yloxy)-3-phenylpropanoic acid

ID: ALA3335529

Chembl Id: CHEMBL3335529

PubChem CID: 118714546

Max Phase: Preclinical

Molecular Formula: C38H50O18

Molecular Weight: 794.80

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H](Cc2ccccc2)C(=O)O)[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C

Standard InChI: InChI=1S/C38H50O18/c1-18(2)49-35(47)30(55-37-28(43)27(42)25(40)20(5)51-37)31(36(48)50-19(3)4)56-38-32(54-34(46)22-14-10-7-11-15-22)29(26(41)24(17-39)53-38)52-23(33(44)45)16-21-12-8-6-9-13-21/h6-15,18-20,23-32,37-43H,16-17H2,1-5H3,(H,44,45)/t20-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32+,37-,38-/m0/s1

Standard InChI Key: NWTRHVYAYHPOBJ-FRSGTHQFSA-N

Alternative Forms

Parent:

ALA3335529
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Associated Targets(Human)

SELE Tchem Selectin E (659 Activities)

Discover Target: SELE

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

SELP Tclin P-selectin (551 Activities)

Discover Target: SELP

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: 794.80	Molecular Weight (Monoisotopic): 794.2997	AlogP: -0.13	#Rotatable Bonds: 17
Polar Surface Area: 263.50	Molecular Species: ACID	HBA: 17	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.29	CX Basic pKa: ┄	CX LogP: 2.36	CX LogD: -1.07
Aromatic Rings: 2	Heavy Atoms: 56	QED Weighted: 0.09	Np Likeness Score: 1.04

References

1. Calosso M, Tambutet G, Charpentier D, St-Pierre G, Vaillancourt M, Bencheqroun M, Gratton JP, Prévost M, Guindon Y.. (2014) Acyclic tethers mimicking subunits of polysaccharide ligands: selectin antagonists., 5 (9): [PMID:25221666] [10.1021/ml500266x]

Source

Source(1):

Scientific Literature