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Compounds
ALA3596228

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[4-[6-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]triazol-4-yl]-2-pyridyl]triazol-1-yl]methyl]tetrahydrofuran-2-yl]pyrimidine-2,4-dione

ID: ALA3596228

Chembl Id: CHEMBL3596228

PubChem CID: 73213415

Max Phase: Preclinical

Molecular Formula: C24H27N9O10

Molecular Weight: 601.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=c1ccn([C@@H]2O[C@H](Cn3cc(-c4cccc(-c5cn([C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)nn5)n4)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1

Standard InChI: InChI=1S/C24H27N9O10/c34-9-15-18(37)19(38)21(40)23(43-15)33-7-13(28-30-33)11-3-1-2-10(25-11)12-6-31(29-27-12)8-14-17(36)20(39)22(42-14)32-5-4-16(35)26-24(32)41/h1-7,14-15,17-23,34,36-40H,8-9H2,(H,26,35,41)/t14-,15-,17-,18-,19+,20-,21-,22-,23-/m1/s1

Standard InChI Key: XDEZXCACUJLRGB-XMDWOKKKSA-N

Alternative Forms

Parent:

ALA3596228
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[4-[6-[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]pyridin-2-yl]triazol-1-yl]methyl]oxolan-2-yl]pyrimidine-2,4-dione

Associated Targets(Human)

OGT Tchem UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (206 Activities)

Discover Target: OGT

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: 601.53	Molecular Weight (Monoisotopic): 601.1881	AlogP: -4.26	#Rotatable Bonds: 7
Polar Surface Area: 269.01	Molecular Species: NEUTRAL	HBA: 18	HBD: 7
#RO5 Violations: 3	HBA (Lipinski): 19	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.70	CX Basic pKa: ┄	CX LogP: -2.62	CX LogD: -2.63
Aromatic Rings: 4	Heavy Atoms: 43	QED Weighted: 0.11	Np Likeness Score: 0.04

References

1. Wang S, Shen DL, Lafont D, Vercoutter-Edouart A, Mortuaire M, Shi Y, Maniti O, Girard-Egrot A, Lefebvre T, Pinto BM, Vocadlo D, Vidal S. (2014) Design of glycosyltransferase inhibitors targeting human O-GlcNAc transferase (OGT), 5 (8): [10.1039/C4MD00063C]

Source

Source(1):

Scientific Literature