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Compounds
ALA595538

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

ID: ALA595538

Chembl Id: CHEMBL595538

PubChem CID: 5279514

Max Phase: Preclinical

Molecular Formula: C26H45NO21

Molecular Weight: 707.63

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]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Standard InChI: InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23-,24+,25+,26+/m1/s1

Standard InChI Key: AXQLFFDZXPOFPO-UNTPKZLMSA-N

Alternative Forms

Parent:

ALA595538
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glcbeta

Associated Targets(non-human)

wbgO Putative glycosyltransferase (23 Activities)

Discover Target: wbgO

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

Molecule Features

Natural Product: Yes	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: 707.63	Molecular Weight (Monoisotopic): 707.2484	AlogP: -9.61	#Rotatable Bonds: 11
Polar Surface Area: 356.70	Molecular Species: NEUTRAL	HBA: 21	HBD: 14
#RO5 Violations: 3	HBA (Lipinski): 22	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.17	CX Basic pKa: ┄	CX LogP: -8.53	CX LogD: -8.53
Aromatic Rings: ┄	Heavy Atoms: 48	QED Weighted: 0.09	Np Likeness Score: 1.27

References

1. Liu XW, Xia C, Li L, Guan WY, Pettit N, Zhang HC, Chen M, Wang PG.. (2009) Characterization and synthetic application of a novel beta1,3-galactosyltransferase from Escherichia coli O55:H7., 17 (14): [PMID:19560364] [10.1016/j.bmc.2009.06.005]

Source

Source(1):

Scientific Literature