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Compounds
ALA2364580

Tri-phosphoric acid 2-(6-Amino-8-butylsulfanyl-purin-9-yl)-5-methyl-tetrahydro-furan-3,4-diol

ID: ALA2364580

Chembl Id: CHEMBL2364580

PubChem CID: 9830068

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: CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI: InChI=1S/C14H24N5O13P3S/c1-2-3-4-36-14-18-8-11(15)16-6-17-12(8)19(14)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)(H2,15,16,17)(H2,22,23,24)/t7-,9-,10-,13-/m1/s1

Standard InChI Key: VVIHCMASBGERAP-QYVSTXNMSA-N

Alternative Forms

Alternative Forms:

ALA2364580
tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
Parent:

ALA2364580
[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

Associated Targets(Human)

ENTPD1 Tchem Ectonucleoside triphosphate diphosphohydrolase 1 (116 Activities)

Discover Target: ENTPD1

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

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

Ak2 Adenylate kinase 2 (147 Activities)

Discover Target: Ak2

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

Ak3 Adenylate kinase 3 alpha like 1 (137 Activities)

Discover Target: Ak3

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

Ak1 Adenylate kinase 1 (103 Activities)

Discover Target: Ak1

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: 4.62	CX LogP: -2.79	CX LogD: -7.94
Aromatic Rings: 2	Heavy Atoms: 36	QED Weighted: 0.10	Np Likeness Score: 0.53

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]
2. Hampton A, Picker D.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 3. Species and isozymic differences between mammalian and bacterial adenylate kinases in substituent tolerance in an enzyme-substrate complex., 22 (12): [PMID:231655] [10.1021/jm00198a018]
3. Jeffrey JL,Lawson KV,Powers JP. (2020) Targeting Metabolism of Extracellular Nucleotides via Inhibition of Ectonucleotidases CD73 and CD39., 63 (22): [PMID:32786396] [10.1021/acs.jmedchem.0c01044]

Source

Source(1):

Scientific Literature