ID: ALA2373179

Max Phase: Preclinical

Molecular Formula: C10H15BN5Na4O12P3

Molecular Weight: 503.00

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H18BN5O12P3.4Na/c11-29(19,27-31(23,24)28-30(20,21)22)25-1-4-6(17)7(18)10(26-4)16-3-15-5-8(12)13-2-14-9(5)16;;;;/h2-4,6-7,10,17-18H,1H2,11H3,(H,23,24)(H2,12,13,14)(H2,20,21,22);;;;/q-1;4*+1/p-3/t4-,6-,7-,10-,29?;;;;/m1..../s1

Standard InChI Key:  ZWRIDLGVBOCDKE-QOEFZSBYSA-K

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: 503.00

Molecular Weight (Monoisotopic): 503.0180

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. Nahum V, Zündorf G, Lévesque SA, Beaudoin AR, Reiser G, Fischer B..  (2002)  Adenosine 5'-O-(1-boranotriphosphate) derivatives as novel P2Y(1) receptor agonists.,  45  (24): [PMID:12431066] [10.1021/jm020251d]

Source

Source(1):

• Scientific Literature