P1,P4-di-(N6-methyl-5'-adenosine) P1,P4-dithio-P2,P3-chloromethylenetetraphosphate sodium salt

ID: ALA3746177

Chembl Id: CHEMBL3746177

PubChem CID: 127041006

Max Phase: Preclinical

Molecular Formula: C23H29ClN10Na4O16P4S2

Molecular Weight: 929.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNc1ncnc2c1ncn2[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(NC)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C23H33ClN10O16P4S2.4Na/c1-25-17-11-19(29-5-27-17)33(7-31-11)21-15(37)13(35)9(47-21)3-45-53(43,55)49-51(39,40)23(24)52(41,42)50-54(44,56)46-4-10-14(36)16(38)22(48-10)34-8-32-12-18(26-2)28-6-30-20(12)34;;;;/h5-10,13-16,21-23,35-38H,3-4H2,1-2H3,(H,39,40)(H,41,42)(H,43,55)(H,44,56)(H,25,27,29)(H,26,28,30);;;;/q;4*+1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-,23?,53?,54?;;;;/m1..../s1

Standard InChI Key:  ZERZSHZJEBWZIK-XQTCTOKKSA-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: 929.05

Molecular Weight (Monoisotopic): 928.0156

AlogP: 1.02

#Rotatable Bonds: 16

Polar Surface Area: 356.30

Molecular Species: ACID

HBA: 24

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 26

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.57

CX Basic pKa: 5.07

CX LogP: -6.42

CX LogD: -8.54

Aromatic Rings: 4

Heavy Atoms: 56

QED Weighted: 0.04

Np Likeness Score: 0.42

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