ID: ALA2364735

Max Phase: Preclinical

Molecular Formula: C10H12N5Na4O13P3

Molecular Weight: 507.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C10H16N5O13P3.4Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;;;/q;4*+1/p-4/t4-,6-,7-,10-;;;;/m1..../s1

Standard InChI Key:  PZFIDIJKTNDKOV-KWIZKVQNSA-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

Properties

Molecular Weight: 507.18

Molecular Weight (Monoisotopic): 506.9957

AlogP: -1.63

#Rotatable Bonds: 8

Polar Surface Area: 279.13

Molecular Species: ACID

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.92

CX LogP: -5.36

CX LogD: -10.47

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.20

Np Likeness Score: 1.34

References

1. Nahum V, Zündorf G, Lévesque SA, Beaudoin AR, Reiser G, Fischer B..  (2002)  Adenosine 5'-O-(1-boranotriphosphate) derivatives as novel P2Y(1) receptor agonists.,  45  (24): [PMID:12431066] [10.1021/jm020251d]

Source

Source(1):

• Scientific Literature