P1,P4-di-(2-(3,3,3-trifluoropropylthylthio)-5'-adenosine) P1,P4-dithio-P2,P3-chloromethylenetetraphosphate sodium salt

ID: ALA3746192

Chembl Id: CHEMBL3746192

PubChem CID: 127039918

Max Phase: Preclinical

Molecular Formula: C27H31ClF6N10Na4O16P4S4

Molecular Weight: 1157.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([S-])OP(=O)([O-])C(Cl)P(=O)([O-])OP(=O)([S-])OC[C@H]2O[C@@H](n3cnc4c(N)nc(SCCC(F)(F)F)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C27H35ClF6N10O16P4S4.4Na/c28-23(61(49,50)59-63(53,65)55-5-9-13(45)15(47)21(57-9)43-7-37-11-17(35)39-24(41-19(11)43)67-3-1-26(29,30)31)62(51,52)60-64(54,66)56-6-10-14(46)16(48)22(58-10)44-8-38-12-18(36)40-25(42-20(12)44)68-4-2-27(32,33)34;;;;/h7-10,13-16,21-23,45-48H,1-6H2,(H,49,50)(H,51,52)(H,53,65)(H,54,66)(H2,35,39,41)(H2,36,40,42);;;;/q;4*+1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-,23?,63?,64?;;;;/m1..../s1

Standard InChI Key:  ZGYRUERAHOBLCL-RTUHRPQLSA-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: 1157.24

Molecular Weight (Monoisotopic): 1155.9659

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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