sodium(3a'R,4'R,6'R,6a'R)-4'-(6-amino-9H-purin-9-yl)-2,6-dinitro-6'-((oxido(oxido(phosphonatooxy)phosphoryloxy)phosphoryloxy)methyl)-3a',4',6',6a'-tetrahydrospiro[cyclohexa[2,5]diene-1,2'-furo[3,4-d][1,3]dioxole]-4-ylideneazinate

ID: ALA1672108

Chembl Id: CHEMBL1672108

Max Phase: Preclinical

Molecular Formula: C16H12N8Na5O19P3

Molecular Weight: 717.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C16H16N8O19P3.5Na/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30;;;;;/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37);;;;;/q-1;5*+1/p-4/t7-,11-,12-,15-;;;;;/m1...../s1

Standard InChI Key:  QAALSTRPFRCOGF-WJRMKIIVSA-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: 717.26

Molecular Weight (Monoisotopic): 716.9750

AlogP: -1.09

#Rotatable Bonds: 10

Polar Surface Area: 392.54

Molecular Species: ACID

HBA: 20

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 27

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -5.89

CX Basic pKa: 4.92

CX LogP: -7.62

CX LogD: -12.88

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.08

Np Likeness Score: 0.71

References

1. Baqi Y, Hausmann R, Rosefort C, Rettinger J, Schmalzing G, Müller CE..  (2011)  Discovery of potent competitive antagonists and positive modulators of the P2X2 receptor.,  54  (3): [PMID:21207957] [10.1021/jm1012193]

Source

Source(1):

• Scientific Literature