ML233   Click here for help

GtoPdb Ligand ID: 6314

Synonyms: ML-233
Compound class: Synthetic organic
Comment: ML233 is a small molecule apelin receptor agonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 81.18
Molecular weight 359.12
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1=CC(=O)C(=CC1=NOS(=O)(=O)c1ccccc1)C1CCCCC1
Isomeric SMILES CC1=CC(=O)C(=C/C/1=N\OS(=O)(=O)c1ccccc1)C1CCCCC1
InChI InChI=1S/C19H21NO4S/c1-14-12-19(21)17(15-8-4-2-5-9-15)13-18(14)20-24-25(22,23)16-10-6-3-7-11-16/h3,6-7,10-13,15H,2,4-5,8-9H2,1H3/b20-18+
InChI Key RSMZOLWJZGIWOV-CZIZESTLSA-N
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
apelin receptor Hs Agonist Full agonist 5.4 pEC50 - 1
pEC50 5.4 (EC50 3.74x10-6 M) [1]