P2Y14R antagonist I-17   Click here for help

GtoPdb Ligand ID: 13422

Synonyms: compound I-17 [PMID: 38874515]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound I-17 is an optimised P2Y14 receptor antagonist [1]. It exhibits anti-inflammatory action in vitro and in vivo, via inhibition of the NOD-like receptor family pyrin domain-containing 3 (NLRP3)/gasdermin D (GSDMD) signaling pathway.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 62.72
Molecular weight 346.18
XLogP 1.61
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=C(C=CC(=C1)OCC(=O)NC2=CC3=C(C=C2)N=CN3)Br
Isomeric SMILES C1=CC(=CC=C1OCC(=O)NC2=CC3=C(C=C2)N=CN3)Br
InChI InChI=1S/C15H12BrN3O2/c16-10-1-4-12(5-2-10)21-8-15(20)19-11-3-6-13-14(7-11)18-9-17-13/h1-7,9H,8H2,(H,17,18)(H,19,20)
InChI Key OMPWLXOPMAMOCA-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
N-(3H-benzimidazol-5-yl)-2-(4-bromophenoxy)acetamide
Synonyms Click here for help
compound I-17 [PMID: 38874515]
Database Links Click here for help
Specialist databases
GPCRdb Ligand P2Y14R antagonist I-17
Other databases
GtoPdb PubChem SID 496703392
PubChem CID 166194091
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