GSK-7975A   Click here for help

GtoPdb Ligand ID: 10088

Synonyms: example 36 [US20120053150A1] | GSK7975A
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GSK-7975A was designed as a calcium-release activated calcium (CRAC) channel inhibitor [2]. The structure is claimed as Example 36 in Glaxo patent US20120053150A1 [1]. GSK-7975A inhibits (blocks) the Orai1 component of the CRAC channel complex [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 67.15
Molecular weight 397.08
XLogP 4.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1ccc(c(c1)C(F)(F)F)Cn1ccc(n1)NC(=O)c1c(F)cccc1F
Isomeric SMILES Oc1ccc(c(c1)C(F)(F)F)Cn1ccc(n1)NC(=O)c1c(F)cccc1F
InChI InChI=1S/C18H12F5N3O2/c19-13-2-1-3-14(20)16(13)17(28)24-15-6-7-26(25-15)9-10-4-5-11(27)8-12(10)18(21,22)23/h1-8,27H,9H2,(H,24,25,28)
InChI Key CPYTVBALBFSXSH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2,6-difluoro-N-[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
Synonyms Click here for help
example 36 [US20120053150A1] | GSK7975A
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CAS Registry No. 1253186-56-9 (source: PubChem)
GtoPdb PubChem SID 381118798
PubChem CID 59547990
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