ID: ALA1802095

Max Phase: Preclinical

Molecular Formula: C22H31BN10Na5O17P5

Molecular Weight: 876.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C22H35BN10O17P5.5Na/c23-55(44,49-53(40,41)9-51(36,37)45-3-13-11(34)1-15(47-13)32-7-30-17-19(24)26-5-28-21(17)32)50-54(42,43)10-52(38,39)46-4-14-12(35)2-16(48-14)33-8-31-18-20(25)27-6-29-22(18)33;;;;;/h5-8,11-16,34-35H,1-4,9-10H2,23H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H2,24,26,28)(H2,25,27,29);;;;;/q-1;5*+1/p-4/t11-,12-,13+,14+,15+,16+;;;;;/m0...../s1

Standard InChI Key:  YBRXUFLEHFYAPQ-BNCCPBNFSA-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: 876.25

Molecular Weight (Monoisotopic): 876.0885

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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