CM4620   Click here for help

GtoPdb Ligand ID: 10087

Synonyms: CM-4620 | compound I [WO2016138472A1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CM4620 is an investigational Orai1 inhibitor [3]. It is likely to be compound I as claimed in Calcimedica's patent WO2016138472A1 [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 73.34
Molecular weight 421.04
XLogP 4.66
No. Lipinski's rules broken 0
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Canonical SMILES Clc1cc2OC(Oc2cc1c1ncc(nc1)NC(=O)c1c(C)cccc1F)(F)F
Isomeric SMILES Clc1cc2OC(Oc2cc1c1ncc(nc1)NC(=O)c1c(C)cccc1F)(F)F
InChI InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)
Bioactivity Comments
Preclinical results indicate that inhibition of Orai1 reduces calcium-induced injury to human and mouse pancreatic acinar cells in vitro, and to whole pancreas in mouse models [4].
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
Orai1 Hs Channel blocker Inhibition 6.9 pIC50 - 3
pIC50 6.9 (IC50 1.19x10-7 M) [3]
Description: In vitro inhibition of calcium entry mediated by Orai1/STIM1 CRAC channels.
Orai2 Hs Channel blocker Inhibition 6.1 pIC50 - 3
pIC50 6.1 (IC50 8.95x10-7 M) [3]
Description: In vitro inhibition of calcium entry mediated by Orai2/STIM1 CRAC channels.