GS9667   Click here for help

GtoPdb Ligand ID: 5593

Synonyms: CVT-3619 | GS-9667
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 150.85
Molecular weight 461.15
XLogP 2.63
No. Lipinski's rules broken 0
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Canonical SMILES OC1C(O)C(OC1n1cnc2c1ncnc2NC1CCCC1O)CSc1ccccc1F
Isomeric SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1O)CSc1ccccc1F
InChI InChI=1S/C21H24FN5O4S/c22-11-4-1-2-7-15(11)32-8-14-17(29)18(30)21(31-14)27-10-25-16-19(23-9-24-20(16)27)26-12-5-3-6-13(12)28/h1-2,4,7,9-10,12-14,17-18,21,28-30H,3,5-6,8H2,(H,23,24,26)/t12-,13-,14-,17-,18-,21-/m1/s1
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A1 receptor Hs Agonist Agonist 7.3 pKi - 1
pKi 7.3 (Ki 5.5x10-8 M) [1]
A3 receptor Hs Agonist Agonist <6.0 pKi - 1
pKi <6.0 (Ki >1x10-6 M) [1]
A2A receptor Hs Agonist Agonist <5.0 pKi - 1
pKi <5.0 (Ki >1x10-5 M) [1]
A2B receptor Hs Agonist Agonist <4.3 pKi - 1
pKi <4.3 (Ki >5x10-5 M) [1]