ID: ALA1802094

Max Phase: Preclinical

Molecular Formula: C22H31BN10Na5O19P5

Molecular Weight: 908.25

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

Standard InChI:  InChI=1S/C22H35BN10O19P5.5Na/c23-57(46,51-55(42,43)7-53(38,39)47-1-9-13(34)15(36)21(49-9)32-5-30-11-17(24)26-3-28-19(11)32)52-56(44,45)8-54(40,41)48-2-10-14(35)16(37)22(50-10)33-6-31-12-18(25)27-4-29-20(12)33;;;;;/h3-6,9-10,13-16,21-22,34-37H,1-2,7-8H2,23H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H2,24,26,28)(H2,25,27,29);;;;;/q-1;5*+1/p-4/t9-,10-,13-,14-,15-,16-,21-,22-;;;;;/m1...../s1

Standard InChI Key:  YPYSJXSDPVOGLO-XMQROHIXSA-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: 908.25

Molecular Weight (Monoisotopic): 908.0783

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