JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA2326313

(5-O-alpha-D-galactopyranosyl)-D-arabinityl-1,3,7-trihydropurine-2,6,8-trione

ID: ALA2326313

Chembl Id: CHEMBL2326313

PubChem CID: 71583729

Max Phase: Preclinical

Molecular Formula: C16H24N4O12

Molecular Weight: 464.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1[nH]c(=O)c2[nH]c(=O)n(C[C@@H](O)[C@H](O)[C@H](O)CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c2[nH]1

Standard InChI: InChI=1S/C16H24N4O12/c21-2-6-9(25)10(26)11(27)14(32-6)31-3-5(23)8(24)4(22)1-20-12-7(17-16(20)30)13(28)19-15(29)18-12/h4-6,8-11,14,21-27H,1-3H2,(H,17,30)(H2,18,19,28,29)/t4-,5-,6-,8+,9+,10+,11-,14+/m1/s1

Standard InChI Key: GBSMHFFKPGLHAZ-FFAJQDNGSA-N

Alternative Forms

Parent:

ALA2326313
9-[(2R,3S,4R)-2,3,4-trihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]-3,7-dihydropurine-2,6,8-trione

Associated Targets(Human)

ABO Tbio Histo-blood group ABO system transferase (13 Activities)

Discover Target: ABO

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

Associated Targets(non-human)

GGTA1 N-acetyllactosaminide alpha-1,3-galactosyltransferase (17 Activities)

Discover Target: GGTA1

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

B4GALT1 Beta-1,4-galactosyltransferase 1 (61 Activities)

Discover Target: B4GALT1

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: 464.38	Molecular Weight (Monoisotopic): 464.1391	AlogP: -6.39	#Rotatable Bonds: 8
Polar Surface Area: 263.58	Molecular Species: NEUTRAL	HBA: 13	HBD: 10
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.25	CX Basic pKa: ┄	CX LogP: -5.67	CX LogD: -6.04
Aromatic Rings: 2	Heavy Atoms: 32	QED Weighted: 0.17	Np Likeness Score: 1.05

References

1. Schaefer K, Sindhuwinata N, Hackl T, Kötzler MP, Niemeyer FC, Palcic MM, Peters T, Meyer B.. (2013) A nonionic inhibitor with high specificity for the UDP-Gal donor binding site of human blood group B galactosyltransferase: design, synthesis, and characterization., 56 (5): [PMID:23406460] [10.1021/jm300642a]

Source

Source(1):

Scientific Literature