P1,P4-di-(2-ethylthio-5'-adenosine) P1,P4-dithio-P2,P3-chloromethylenetetraphosphate sodium salt

ID: ALA3747704

Chembl Id: CHEMBL3747704

PubChem CID: 127040346

Max Phase: Preclinical

Molecular Formula: C25H33ClN10Na4O16P4S4

Molecular Weight: 1021.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SCC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C25H37ClN10O16P4S4.4Na/c1-3-59-24-31-17(27)11-19(33-24)35(7-29-11)21-15(39)13(37)9(49-21)5-47-55(45,57)51-53(41,42)23(26)54(43,44)52-56(46,58)48-6-10-14(38)16(40)22(50-10)36-8-30-12-18(28)32-25(60-4-2)34-20(12)36;;;;/h7-10,13-16,21-23,37-40H,3-6H2,1-2H3,(H,41,42)(H,43,44)(H,45,57)(H,46,58)(H2,27,31,33)(H2,28,32,34);;;;/q;4*+1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-,23?,55?,56?;;;;/m1..../s1

Standard InChI Key:  NXCVDUHDTWHQTH-CFOFSTQNSA-J

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

Calculated Properties

Molecular Weight: 1021.24

Molecular Weight (Monoisotopic): 1019.9911

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References

1. Yanachkov IB, Chang H, Yanachkova MI, Dix EJ, Berny-Lang MA, Gremmel T, Michelson AD, Wright GE, Frelinger AL..  (2016)  New highly active antiplatelet agents with dual specificity for platelet P2Y1 and P2Y12 adenosine diphosphate receptors.,  107  [PMID:26588064] [10.1016/j.ejmech.2015.10.055]

Source

Source(1):

• Scientific Literature