ID: ALA1802097

Max Phase: Preclinical

Molecular Formula: C22H28N10Na4O15P4

Molecular Weight: 800.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])CP(=O)([O-])OP(=O)([O-])CP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)O1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C22H32N10O15P4.4Na/c23-19-17-21(27-5-25-19)31(7-29-17)15-1-11(33)13(45-15)3-43-48(35,36)9-50(39,40)47-51(41,42)10-49(37,38)44-4-14-12(34)2-16(46-14)32-8-30-18-20(24)26-6-28-22(18)32;;;;/h5-8,11-16,33-34H,1-4,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,23,25,27)(H2,24,26,28);;;;/q;4*+1/p-4/t11-,12-,13+,14+,15+,16+;;;;/m0..../s1

Standard InChI Key:  WQZKGNULCHOJTP-OUVOEGGQSA-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: 800.45

Molecular Weight (Monoisotopic): 800.0999

AlogP: -0.17

#Rotatable Bonds: 14

Polar Surface Area: 375.05

Molecular Species: ACID

HBA: 21

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.78

CX Basic pKa: 5.24

CX LogP: -9.55

CX LogD: -13.69

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.08

Np Likeness Score: 0.40

References

1. Eliahu S, Lecka J, Reiser G, Haas M, Bigonnesse F, Lévesque SA, Pelletier J, Sévigny J, Fischer B..  (2010)  Diadenosine 5',5''-(boranated)polyphosphonate analogues as selective nucleotide pyrophosphatase/phosphodiesterase inhibitors.,  53  (24): [PMID:21090681] [10.1021/jm100597c]

Source

Source(1):

• Scientific Literature