BPAM344   Click here for help

GtoPdb Ligand ID: 13392

PDB Ligand
Compound class: Synthetic organic
Comment: BPAM344 is a positive allosteric modulator of kainate receptors (ion channels) [2]. At GluK2a It markedly decreases desensitisation kinetics with minimal effect on deactivation kinetics. Mechanistically BPAM344 stabilises the ligand-binding domain dimer interface in the channel [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 57.79
Molecular weight 242.27
XLogP 0.86
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=C2C(=C1)N(CNS2(=O)=O)C3CC3)F
Isomeric SMILES C1CC1N2CNS(=O)(=O)C3=C2C=CC(=C3)F
InChI InChI=1S/C10H11FN2O2S/c11-7-1-4-9-10(5-7)16(14,15)12-6-13(9)8-2-3-8/h1,4-5,8,12H,2-3,6H2
InChI Key FLTMTBPCYAZIKM-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
4-cyclopropyl-7-fluoro-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
Database Links Click here for help
BindingDB Ligand 50032241
ChEMBL Ligand CHEMBL2441067
GtoPdb PubChem SID 496703362
PubChem CID 67531324
RCSB PDB Ligand 2J9
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UniChem Connectivity Search for chemical match using the InChIKey FLTMTBPCYAZIKM-UHFFFAOYSA-N