TCPA   Click here for help

GtoPdb Ligand ID: 5590

Synonyms: N6-cyclopentyl-2-(3-phenylaminocarbonyltriazene-1-yl)adenosine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 6
Rotatable bonds 9
Topological polar surface area 191.4
Molecular weight 497.21
XLogP 1.5
No. Lipinski's rules broken 2
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Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1nc(NN=NC(=O)Nc1ccccc1)nc2NC1CCCC1
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N/N=N/C(=O)Nc1ccccc1)nc2NC1CCCC1
InChI InChI=1S/C22H27N9O5/c32-10-14-16(33)17(34)20(36-14)31-11-23-15-18(24-12-8-4-5-9-12)26-21(27-19(15)31)28-30-29-22(35)25-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,32-34H,4-5,8-10H2,(H3,24,25,26,27,28,29,35)/t14-,16-,17-,20-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A1 receptor Hs Agonist Agonist 8.6 pKi - 2
pKi 8.6 (Ki 2.8x10-9 M) [2]
A2A receptor Hs Agonist Agonist 6.7 pKi - 2
pKi 6.7 (Ki 2.1x10-7 M) [2]
A3 receptor Hs Agonist Agonist 6.2 pKi - 2
pKi 6.2 (Ki 6x10-7 M) [2]
A2B receptor Hs Agonist Agonist <5.0 pKi - 1
pKi <5.0 (Ki >1x10-5 M) [1]