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Compounds
ALA2364579

Tri-phosphoric acid 2-(6-Amino-2-butylsulfanyl-purin-9-yl)-5-methyl-tetrahydro-furan-3,4-diol

ID: ALA2364579

Chembl Id: CHEMBL2364579

PubChem CID: 9985943

Max Phase: Preclinical

Molecular Formula: C14H24N5O13P3S

Molecular Weight: 595.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1

Standard InChI: InChI=1S/C14H24N5O13P3S/c1-2-3-4-36-14-17-11(15)8-12(18-14)19(6-16-8)13-10(21)9(20)7(30-13)5-29-34(25,26)32-35(27,28)31-33(22,23)24/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,25,26)(H,27,28)(H2,15,17,18)(H2,22,23,24)/t7-,9-,10-,13-/m1/s1

Standard InChI Key: UEMDIDCAEYCDMD-QYVSTXNMSA-N

Alternative Forms

Alternative Forms:

ALA2364579
tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-2-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Parent:

ALA2364579
[[(2R,3S,4R,5R)-5-(6-amino-2-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Associated Targets(non-human)

ENTPD1 Ectonucleoside triphosphate diphosphohydrolase 1 (16 Activities)

Discover Target: ENTPD1

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: 595.36	Molecular Weight (Monoisotopic): 595.0304	AlogP: 0.26	#Rotatable Bonds: 12
Polar Surface Area: 279.13	Molecular Species: ACID	HBA: 15	HBD: 7
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 0.90	CX Basic pKa: 5.12	CX LogP: -3.47	CX LogD: -7.94
Aromatic Rings: 2	Heavy Atoms: 36	QED Weighted: 0.07	Np Likeness Score: 0.68

References

1. Gendron FP, Halbfinger E, Fischer B, Duval M, D'Orléans-Juste P, Beaudoin AR.. (2000) Novel inhibitors of nucleoside triphosphate diphosphohydrolases: chemical synthesis and biochemical and pharmacological characterizations., 43 (11): [PMID:10841802] [10.1021/jm000020b]

Source

Source(1):

Scientific Literature