ID: ALA3392138

Max Phase: Preclinical

Molecular Formula: C10H15BClN5O9P2

Molecular Weight: 457.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O

Standard InChI:  InChI=1S/C10H15BClN5O9P2/c11-27(20,26-28(21,22)23)24-1-3-5(18)6(19)9(25-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1,11H2,(H2,13,15,16)(H2,21,22,23)/t3-,5-,6-,9-,27-/m1/s1

Standard InChI Key:  BKMFDOGRJDKZHH-MWZJDIDNSA-N

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: 457.47

Molecular Weight (Monoisotopic): 457.0127

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. Azran S, Förster D, Danino O, Nadel Y, Reiser G, Fischer B..  (2013)  Highly efficient biocompatible neuroprotectants with dual activity as antioxidants and P2Y receptor agonists.,  56  (12): [PMID:23751098] [10.1021/jm400197m]

Source

Source(1):

• Scientific Literature