compound 83 [PMID: 23888932]   Click here for help

GtoPdb Ligand ID: 9742

Compound class: Synthetic organic
Comment: Compound 83 is a high affinity GPR35 agonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 105.84
Molecular weight 452.97
XLogP 4.27
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(F)c(c(c1)F)C(=O)Nc1cc(Br)cc2c1oc(cc2=O)C(=O)O
Isomeric SMILES COc1cc(F)c(c(c1)F)C(=O)Nc1cc(Br)cc2c1oc(cc2=O)C(=O)O
InChI InChI=1S/C18H10BrF2NO6/c1-27-8-4-10(20)15(11(21)5-8)17(24)22-12-3-7(19)2-9-13(23)6-14(18(25)26)28-16(9)12/h2-6H,1H3,(H,22,24)(H,25,26)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
GPR35 Hs Agonist Agonist 9.2 pKi - 1
pKi 9.2 (Ki 5.9x10-10 M) [1]
Description: In a radioligand competition binding assay using membranes prepared from CHO cells recombinantly expressing human GPR35.