ID: ALA1802096

Max Phase: Preclinical

Molecular Formula: C22H28N10Na4O17P4

Molecular Weight: 832.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H32N10O17P4.4Na/c23-17-11-19(27-3-25-17)31(5-29-11)21-15(35)13(33)9(47-21)1-45-50(37,38)7-52(41,42)49-53(43,44)8-51(39,40)46-2-10-14(34)16(36)22(48-10)32-6-30-12-18(24)26-4-28-20(12)32;;;;/h3-6,9-10,13-16,21-22,33-36H,1-2,7-8H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,27)(H2,24,26,28);;;;/q;4*+1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-;;;;/m1..../s1

Standard InChI Key:  WRUMZGJBPNGAOZ-ONEIZVEPSA-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: 832.45

Molecular Weight (Monoisotopic): 832.0897

AlogP: -2.22

#Rotatable Bonds: 14

Polar Surface Area: 415.51

Molecular Species: ACID

HBA: 23

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 27

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.77

CX Basic pKa: 5.22

CX LogP: -11.10

CX LogD: -15.22

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.06

Np Likeness Score: 0.53

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