Ligand id: 1738

Name: AR-C126313

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 105.56
Molecular weight 373.01
XLogP 2.82
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Ivanov AA, Ko H, Cosyn L, Maddileti S, Besada P, Fricks I, Costanzi S, Harden TK, Calenbergh SV, Jacobson KA. (2007)
Molecular modeling of the human P2Y2 receptor and design of a selective agonist, 2'-amino-2'-deoxy-2-thiouridine 5'-triphosphate.
J Med Chem, 50: 1166-1176. [PMID:17302398]
2. Jacobson KA, Costanzi S, Ohno M, Joshi BV, Besada P, Xu B, Tchilibon S. (2004)
Molecular recognition at purine and pyrimidine nucleotide (P2) receptors.
Curr Top Med Chem, 4 (8): 805-19. [PMID:15078212]
3. Jacobson KA, Ivanov AA, de Castro S, Harden TK, Ko H. (2009)
Development of selective agonists and antagonists of P2Y receptors.
Purinergic Signalling, 5: 75-89. [PMID:18600475]