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Compounds
ALA2070378

(((2R,3S,4R,5R)-5-(5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphoric)-2-((2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)ethylphosphonic anhydride

ID: ALA2070378

Chembl Id: CHEMBL2070378

PubChem CID: 54751900

Max Phase: Preclinical

Molecular Formula: C22H30N2O17P2S

Molecular Weight: 688.49

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=Cc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CC[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)s1

Standard InChI: InChI=1S/C22H30N2O17P2S/c25-6-9-1-2-14(44-9)10-5-24(22(33)23-20(10)32)21-19(31)17(29)13(40-21)8-38-43(36,37)41-42(34,35)4-3-11-15(27)18(30)16(28)12(7-26)39-11/h1-2,5-6,11-13,15-19,21,26-31H,3-4,7-8H2,(H,34,35)(H,36,37)(H,23,32,33)/t11-,12-,13-,15+,16+,17-,18-,19-,21-/m1/s1

Standard InChI Key: ZQWYKTYIVDEIFG-QTTXJACTSA-N

Alternative Forms

Associated Targets(non-human)

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

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

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: 688.49	Molecular Weight (Monoisotopic): 688.0740	AlogP: -2.75	#Rotatable Bonds: 12
Polar Surface Area: 304.83	Molecular Species: ACID	HBA: 17	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 19	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.96	CX Basic pKa: ┄	CX LogP: -3.70	CX LogD: -8.31
Aromatic Rings: 2	Heavy Atoms: 44	QED Weighted: 0.08	Np Likeness Score: 0.79

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