EPPTB   Click here for help

GtoPdb Ligand ID: 5457

Synonyms: Ro 5212773 | Ro-5212773 | Ro5212773
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 41.57
Molecular weight 378.16
XLogP 5.09
No. Lipinski's rules broken 1
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Canonical SMILES CCOc1cccc(c1)NC(=O)c1ccc(c(c1)C(F)(F)F)N1CCCC1
Isomeric SMILES CCOc1cccc(c1)NC(=O)c1ccc(c(c1)C(F)(F)F)N1CCCC1
InChI InChI=1S/C20H21F3N2O2/c1-2-27-16-7-5-6-15(13-16)24-19(26)14-8-9-18(25-10-3-4-11-25)17(12-14)20(21,22)23/h5-9,12-13H,2-4,10-11H2,1H3,(H,24,26)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TA1 receptor Mm Antagonist Inverse agonist 9.0 pKi - 1-2
pKi 9.0 (Ki 9x10-10 M) [1-2]
TA1 receptor Rn Antagonist Inverse agonist 6.0 pKi - 1
pKi 6.0 (Ki 9.42x10-7 M) [1]
TA1 receptor Mm Antagonist Inverse agonist 7.7 pIC50 - 1
pIC50 7.7 (IC50 1.9x10-8 M) [1]
TA1 receptor Rn Antagonist Inverse agonist 5.4 pIC50 - 1
pIC50 5.4 (IC50 4.5x10-6 M) [1]
TA1 receptor Hs Antagonist Inverse agonist 5.1 pIC50 - 1
pIC50 5.1 (IC50 7.487x10-6 M) [1]
Ligand mentioned in the following text fields