ID: ALA2181941

Max Phase: Preclinical

Molecular Formula: C11H17BN5Na3O9P2S

Molecular Weight: 469.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  [BH3-][P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)([O-])[O-].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C11H19BN5O9P2S.3Na/c1-29-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(25-10)2-24-27(12,20)26-28(21,22)23;;;/h3-4,6-7,10,18-19H,2H2,1,12H3,(H2,13,15,16)(H2,21,22,23);;;/q-1;3*+1/p-2/t4-,6-,7-,10-,27-;;;/m1.../s1

Standard InChI Key:  QANLRLNSAJRNNX-VZEYGSQTSA-L

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: 469.12

Molecular Weight (Monoisotopic): 469.0394

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. Yelovitch S, Barr HM, Camden J, Weisman GA, Shai E, Varon D, Fischer B..  (2012)  Identification of a promising drug candidate for the treatment of type 2 diabetes based on a P2Y(1) receptor agonist.,  55  (17): [PMID:22873688] [10.1021/jm3006355]

Source

Source(1):

• Scientific Literature