T-0632   Click here for help

GtoPdb Ligand ID: 884

Synonyms: 1H-Indole-3-propanoic acid | T0632
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 95.94
Molecular weight 502.19
XLogP 4.19
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COc1ccc2c(c1)N(c1ccccc1F)C(=O)C2(CCC(=O)O)NC(=O)C1CCc2c(C1)cccc2
Isomeric SMILES COc1ccc2c(c1)N(c1ccccc1F)C(=O)[C@@]2(CCC(=O)O)NC(=O)C1CCc2c(C1)cccc2
InChI InChI=1S/C29H27FN2O5/c1-37-21-12-13-22-25(17-21)32(24-9-5-4-8-23(24)30)28(36)29(22,15-14-26(33)34)31-27(35)20-11-10-18-6-2-3-7-19(18)16-20/h2-9,12-13,17,20H,10-11,14-16H2,1H3,(H,31,35)(H,33,34)/t20?,29-/m0/s1
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
CCK1 receptor Rn Antagonist Antagonist 9.6 pIC50 - 1
pIC50 9.6 (IC50 2.5x10-10 M) [1]
GLP-1 receptor Hs Antagonist Antagonist 4.7 pIC50 - 2
pIC50 4.7 (IC50 2.1x10-5 M) [2]