{[({5-[6-amino-2-(methylsulfanyl)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl}methoxy)(boranuidyl)oxido-phosphanyl phosphonato]oxy}phosphonate

ID: ALA2364572

Chembl Id: CHEMBL2364572

PubChem CID: 10437515

Max Phase: Preclinical

Molecular Formula: C11H19BN5O12P3S

Molecular Weight: 549.10

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H19BN5O12P3S/c1-33-11-15-8(13)5-9(16-11)17(3-14-5)10-7(19)6(18)4(27-10)2-26-30(12,20)28-32(24,25)29-31(21,22)23/h3-4,6-7,10,18-19H,2,12H2,1H3,(H,24,25)(H2,13,15,16)(H2,21,22,23)/t4-,6-,7-,10-,30?/m1/s1

Standard InChI Key:  KHMUPMBEWSCYSG-VWJVIAGJSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA2364572

   CID 46228889

2. Parent:

   

   ALA2364572

   CID 10437515

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

Calculated Properties

Molecular Weight: 549.10

Molecular Weight (Monoisotopic): 549.0057

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. Major DT, Nahum V, Wang Y, Reiser G, Fischer B..  (2004)  Molecular recognition in purinergic receptors. 2. Diastereoselectivity of the h-P2Y1-receptor.,  47  (18): [PMID:15317453] [10.1021/jm049771u]

2. Major DT, Nahum V, Wang Y, Reiser G, Fischer B..  (2004)  Molecular recognition in purinergic receptors. 2. Diastereoselectivity of the h-P2Y1-receptor.,  47  (18): [PMID:15317453] [10.1021/jm049771u]

3. 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]

4. 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]

Source

Source(1):

• Scientific Literature