ID: ALA2448400

Max Phase: Preclinical

Molecular Formula: C12H21BN5O11P3S

Molecular Weight: 547.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O

Standard InChI:  InChI=1S/C12H21BN5O11P3S/c1-33-12-16-9(14)6-10(17-12)18(3-15-6)11-8(20)7(19)5(28-11)2-27-32(13,26)29-31(24,25)4-30(21,22)23/h3,5,7-8,11,19-20H,2,4,13H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23)/t5-,7-,8-,11-,32?/m1/s1

Standard InChI Key:  ADRGMQYBPXHLCR-GHOYLPCTSA-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: 547.13

Molecular Weight (Monoisotopic): 547.0264

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 SE, Camden J, Lecka J, Weisman GA, Sévigny J, Gélinas S, Fischer B..  (2009)  Identification of hydrolytically stable and selective P2Y(1) receptor agonists.,  44  (4): [PMID:18760862] [10.1016/j.ejmech.2008.07.015]

2. Eliahu SE, Camden J, Lecka J, Weisman GA, Sévigny J, Gélinas S, Fischer B..  (2009)  Identification of hydrolytically stable and selective P2Y(1) receptor agonists.,  44  (4): [PMID:18760862] [10.1016/j.ejmech.2008.07.015]

3. Eliahu S, Martín-Gil A, Perez de Lara MJ, Pintor J, Camden J, Weisman GA, Lecka J, Sévigny J, Fischer B..  (2010)  2-MeS-beta,gamma-CCl2-ATP is a potent agent for reducing intraocular pressure.,  53  (8): [PMID:20337495] [10.1021/jm100030u]

4. Eliahu S, Martín-Gil A, Perez de Lara MJ, Pintor J, Camden J, Weisman GA, Lecka J, Sévigny J, Fischer B..  (2010)  2-MeS-beta,gamma-CCl2-ATP is a potent agent for reducing intraocular pressure.,  53  (8): [PMID:20337495] [10.1021/jm100030u]

5. Eliahu S, Martín-Gil A, Perez de Lara MJ, Pintor J, Camden J, Weisman GA, Lecka J, Sévigny J, Fischer B..  (2010)  2-MeS-beta,gamma-CCl2-ATP is a potent agent for reducing intraocular pressure.,  53  (8): [PMID:20337495] [10.1021/jm100030u]

Source

Source(1):

• Scientific Literature