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].
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 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
Click here for help
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)
1. Gerasimenko JV, Gryshchenko O, Ferdek PE, Stapleton E, Hébert TO, Bychkova S, Peng S, Begg M, Gerasimenko OV, Petersen OH. (2013)
Ca2+ release-activated Ca2+ channel blockade as a potential tool in antipancreatitis therapy.
Proc Natl Acad Sci USA, 110 (32): 13186-91. [PMID:23878235]
2. Gukovskaya AS, Pandol SJ, Gukovsky I. (2016)
New insights into the pathways initiating and driving pancreatitis.
Curr Opin Gastroenterol, 32 (5): 429-435. [PMID:27428704]
3. Velicelebi G, Stauderman K, Dunn M, Roos J. (2016)
Pancreatitis treatment.
Patent number: WO2016138472A1. Assignee: Calcimedica, Inc.. Priority date: 27/02/2015. Publication date: 01/09/2016.
4. Wen L, Voronina S, Javed MA, Awais M, Szatmary P, Latawiec D, Chvanov M, Collier D, Huang W, Barrett J et al.. (2015)
Inhibitors of ORAI1 Prevent Cytosolic Calcium-Associated Injury of Human Pancreatic Acinar Cells and Acute Pancreatitis in 3 Mouse Models.
Gastroenterology, 149 (2): 481-92.e7. [PMID:25917787]