CRAC channel inhibitor 5b [PMID: 26256403]   Click here for help

GtoPdb Ligand ID: 10042

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CRAC channel inhibitor 5b is a selective ORAI1 inhibitor that was identified through SAR of CRAC channel inhibitor 1 [PMID: 26256403] [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 23.55
Molecular weight 330.15
XLogP 4.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCC(N(C(=O)N(c1ccc(cc1)Cl)C)C)c1ccc(cc1)C
Isomeric SMILES CCC(N(C(=O)N(c1ccc(cc1)Cl)C)C)c1ccc(cc1)C
InChI InChI=1S/C19H23ClN2O/c1-5-18(15-8-6-14(2)7-9-15)22(4)19(23)21(3)17-12-10-16(20)11-13-17/h6-13,18H,5H2,1-4H3
InChI Key YPDVKFTYHRFBSZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(4-chlorophenyl)-1,3-dimethyl-3-[1-(4-methylphenyl)propyl]urea
Database Links Click here for help
GtoPdb PubChem SID 375973230
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