P1,P4-di-(2-methylthio-5'-adenosine) P1,P4-dithiotetraphosphate sodium salt

ID: ALA3746558

Chembl Id: CHEMBL3746558

PubChem CID: 127039999

Max Phase: Preclinical

Molecular Formula: C22H28N10Na4O17P4S4

Molecular Weight: 960.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)([S-])OP(=O)([O-])OP(=O)([O-])OP(=O)([S-])OC[C@H]4O[C@@H](n5cnc6c(N)nc(SC)nc65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2n1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C22H32N10O17P4S4.4Na/c1-56-21-27-15(23)9-17(29-21)31(5-25-9)19-13(35)11(33)7(45-19)3-43-52(41,54)48-50(37,38)47-51(39,40)49-53(42,55)44-4-8-12(34)14(36)20(46-8)32-6-26-10-16(24)28-22(57-2)30-18(10)32;;;;/h5-8,11-14,19-20,33-36H,3-4H2,1-2H3,(H,37,38)(H,39,40)(H,41,54)(H,42,55)(H2,23,27,29)(H2,24,28,30);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,19-,20-,52?,53?;;;;/m1..../s1

Standard InChI Key:  BAEQTOCAPWRXNZ-FHZVOEPPSA-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: 960.72

Molecular Weight (Monoisotopic): 959.9780

AlogP: 0.87

#Rotatable Bonds: 16

Polar Surface Area: 393.51

Molecular Species: ACID

HBA: 27

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 27

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.38

CX Basic pKa: 5.47

CX LogP: -5.44

CX LogD: -8.41

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.03

Np Likeness Score: 0.34

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