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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2Y11 receptor Hs Agonist Full agonist 5.0 – 5.1 pEC50 - 1
pEC50 5.0 – 5.1 [1]
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
P2X7 Hs Agonist Agonist 5.3 pEC50 - 2
pEC50 5.3 (EC50 4.677x10-6 M) [2]
Description: Measuring agonist-stimulated P2X7 receptor-mediated changes in intracellular calcium concentration.
P2X7 Rn Agonist Agonist 5.0 pEC50 - 2
pEC50 5.0 (EC50 1x10-5 M) [2]
Description: Measuring agonist-stimulated P2X7 receptor-mediated changes in intracellular calcium concentration.
P2X7 Mm Agonist Agonist 4.0 pEC50 - 2
pEC50 4.0 (EC50 1x10-4 M) [2]
Description: Measuring agonist-stimulated P2X7 receptor-mediated changes in intracellular calcium concentration.
P2X1 Hs Agonist Full agonist - - -
P2X3 Hs Agonist Full agonist - - -