BzATP   Click here for help

GtoPdb Ligand ID: 1757

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 19
Hydrogen bond donors 6
Rotatable bonds 13
Topological polar surface area 331.7
Molecular weight 715.05
XLogP -1.95
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(OC1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
Isomeric SMILES O[C@@H]1[C@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
InChI InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/t16-,19-,20-,23-/m1/s1
InChI Key AWJJLYZBWRIBCZ-UGTJMOTHSA-N
References
1. Communi D, Robaye B, Boeynaems JM. (1999)
Pharmacological characterization of the human P2Y11 receptor.
Br. J. Pharmacol., 128 (6): 1199-206. [PMID:10578132]
2. Donnelly-Roberts DL, Namovic MT, Han P, Jarvis MF. (2009)
Mammalian P2X7 receptor pharmacology: comparison of recombinant mouse, rat and human P2X7 receptors.
Br. J. Pharmacol., 157 (7): 1203-14. [PMID:19558545]