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Compounds
ALA2070377

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl][(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]hydrogen phosphate

ID: ALA2070377

Chembl Id: CHEMBL2070377

PubChem CID: 70682543

Max Phase: Preclinical

Molecular Formula: C22H30N2O18P2

Molecular Weight: 672.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)cc1

Standard InChI: InChI=1S/C22H30N2O18P2/c1-37-10-4-2-9(3-5-10)11-6-24(22(32)23-19(11)31)20-17(29)15(27)13(39-20)8-38-43(33,34)42-44(35,36)41-21-18(30)16(28)14(26)12(7-25)40-21/h2-6,12-18,20-21,25-30H,7-8H2,1H3,(H,33,34)(H,35,36)(H,23,31,32)/t12-,13-,14+,15-,16+,17-,18-,20-,21-/m1/s1

Standard InChI Key: PVCZKCNYRRPCHI-QQNRHZFDSA-N

Alternative Forms

Parent:

ALA2070377
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

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: 672.43	Molecular Weight (Monoisotopic): 672.0969	AlogP: -3.12	#Rotatable Bonds: 11
Polar Surface Area: 306.22	Molecular Species: ACID	HBA: 17	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 20	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.73	CX Basic pKa: ┄	CX LogP: -3.49	CX LogD: -8.24
Aromatic Rings: 2	Heavy Atoms: 44	QED Weighted: 0.11	Np Likeness Score: 1.10

References

1. Descroix K, Pesnot T, Yoshimura Y, Gehrke SS, Wakarchuk W, Palcic MM, Wagner GK.. (2012) Inhibition of galactosyltransferases by a novel class of donor analogues., 55 (5): [PMID:22356319] [10.1021/jm201154p]

Source

Source(1):

Scientific Literature