MRS3558   Click here for help

GtoPdb Ligand ID: 5601

Synonyms: CF502 | MRS 3558 | MRS-3558
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 125.19
Molecular weight 462.1
XLogP 2.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)C12CC2C(C(C1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)Cl
Isomeric SMILES CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)Cl
InChI InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
InChI Key GAYWHRPOIWFKIF-DDDALXFXSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A3 receptor Hs Agonist Agonist 9.5 pKi - 1
pKi 9.5 (Ki 2.9x10-10 M) [1]
A3 receptor Rn Agonist Agonist 9.0 pKi - 2
pKi 9.0 (Ki 1x10-9 M) [2]
A3 receptor Mm Agonist Agonist 8.8 pKi - 2
pKi 8.8 (Ki 1.49x10-9 M) [2]
A1 receptor Mm Agonist Agonist 7.8 pKi - 2
pKi 7.8 (Ki 1.58x10-8 M) [2]
A1 receptor Rn Agonist Agonist 7.0 pKi - 2
pKi 7.0 (Ki 1.05x10-7 M) [2]
A1 receptor Hs Agonist Agonist 6.6 pKi - 1
pKi 6.6 (Ki 2.6x10-7 M) [1]
A2A receptor Rn Agonist Agonist 6.0 pKi - 2
pKi 6.0 (Ki 1.08x10-6 M) [2]
A2A receptor Hs Agonist Agonist 5.6 pKi - 1
pKi 5.6 (Ki 2.33x10-6 M) [1]
A2B receptor Hs Agonist Agonist <5.0 pKi - 1
pKi <5.0 (Ki >1x10-5 M) [1]
A2A receptor Mm Agonist Agonist 5.0 pKi - 2
pKi 5.0 (Ki 1.04x10-5 M) [2]