CRAC channel inhibitor 1 [PMID: 26256403]   

GtoPdb Ligand ID: 10041

Compound class: Synthetic organic
Comment: Inhibitor 1 inhibits the ORAI1 protein component of the CRAC channel [1]. The chemical structure represents a novel ORAI1-specific chemotype that is suitable for the development of more refined CRAC channel inhibitors.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 41.13
Molecular weight 302.12
XLogP 4.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(c1ccc(cc1)C)NC(=O)Nc1ccc(cc1)Cl
Isomeric SMILES CCC(c1ccc(cc1)C)NC(=O)Nc1ccc(cc1)Cl
InChI InChI=1S/C17H19ClN2O/c1-3-16(13-6-4-12(2)5-7-13)20-17(21)19-15-10-8-14(18)9-11-15/h4-11,16H,3H2,1-2H3,(H2,19,20,21)
InChI Key FKBYZUDELOWDJW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-(4-chlorophenyl)-1-[1-(4-methylphenyl)propyl]urea
Comments
Inhibitor 1 inhibits the ORAI1 protein component of the CRAC channel [1]. The chemical structure represents a novel ORAI1-specific chemotype that is suitable for the development of more refined CRAC channel inhibitors.
Database Links
ChEMBL Ligand CHEMBL3923438
GtoPdb PubChem SID 375973229
PubChem CID 3509452
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