compound 4k [PMID: 39232360]   Click here for help

GtoPdb Ligand ID: 13555

Compound class: Synthetic organic
Comment: Compound 4k is reported to completely block currents through the Orai component of the calcium release activated calcium (CRAC) channel, evaluated as inhibition of NFAT activation and nuclear translocation [1]. Blockade of Orai pore was confirmed in HEK293 cells overexpressing G98S mutant or wild-type Orai1. Compound 4k does not alter the electrophysiological function of TRPM4 and TRPM7 channels. The chemical structure is claimed in patent WO2020180876A1 [2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 57.06
Molecular weight 310.33
XLogP 1.21
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey
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Canonical SMILES C1=CC2=C(C=C1)N(CC3CC3)N=C2C(=O)NC4=CC=NC=C4F
Isomeric SMILES C1(CC1)CN2N=C(C3=CC=CC=C23)C(=O)NC4=C(C=NC=C4)F
InChI InChI=1S/C17H15FN4O/c18-13-9-19-8-7-14(13)20-17(23)16-12-3-1-2-4-15(12)22(21-16)10-11-5-6-11/h1-4,7-9,11H,5-6,10H2,(H,19,20,23)
InChI Key GWAAPHZRSAMWJU-UHFFFAOYSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(cyclopropylmethyl)-N-(3-fluoropyridin-4-yl)indazole-3-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 500839965
PubChem CID 155688341
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