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Compounds
ALA4524496

(2S,4S,5R,6R)-5-acetamido-2-((2S,3R,4S,5S,6R)-2-((2R,4R,5R,6R)-5-acetamido-6-(6-azidohexyloxy)-2-(hydroxymethyl)-4-((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-3-yloxy)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yloxy)-4-hydroxy-6-((1R,2R)-1,2,3-trihydroxypropyl)tetrahydro-2H-pyran-2-carboxylic acid

ID: ALA4524496

Chembl Id: CHEMBL4524496

PubChem CID: 155520175

Max Phase: Preclinical

Molecular Formula: C37H63N5O23

Molecular Weight: 945.92

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@H]1[C@H](OCCCCCCN=[N+]=[N-])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI: InChI=1S/C37H63N5O23/c1-14-23(50)26(53)27(54)34(59-14)63-31-22(41-16(3)47)33(58-9-7-5-4-6-8-39-42-38)61-20(13-45)29(31)62-35-28(55)32(25(52)19(12-44)60-35)65-37(36(56)57)10-17(48)21(40-15(2)46)30(64-37)24(51)18(49)11-43/h14,17-35,43-45,48-55H,4-13H2,1-3H3,(H,40,46)(H,41,47)(H,56,57)/t14-,17-,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28+,29+,30+,31+,32-,33+,34-,35-,37-/m0/s1

Standard InChI Key: SSDWIFFXWCGHDN-KNENCGRQSA-N

Alternative Forms

Parent:

ALA4524496
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Associated Targets(Human)

SIGLEC9 Tbio Sialic acid-binding Ig-like lectin 9 (9261 Activities)

Discover Target: SIGLEC9

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: Unknown	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: 945.92	Molecular Weight (Monoisotopic): 945.3914	AlogP: -6.33	#Rotatable Bonds: 22
Polar Surface Area: 440.63	Molecular Species: ACID	HBA: 23	HBD: 14
#RO5 Violations: 3	HBA (Lipinski): 28	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: -10.20	CX Basic pKa: ┄	CX LogP: -5.88	CX LogD: -9.48
Aromatic Rings: ┄	Heavy Atoms: 65	QED Weighted: 0.02	Np Likeness Score: 1.31

References

1. Wu HR, Anwar MT, Fan CY, Low PY, Angata T, Lin CC.. (2019) Expedient assembly of Oligo-LacNAcs by a sugar nucleotide regeneration system: Finding the role of tandem LacNAc and sialic acid position towards siglec binding., 180 [PMID:31351394] [10.1016/j.ejmech.2019.07.046]

Source

Source(1):

Scientific Literature