MRS2159   Click here for help

GtoPdb Ligand ID: 11231

Synonyms: MRS-2159
Compound class: Synthetic organic
Comment: MRS2159 is a P2X1 receptor antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 188.78
Molecular weight 395.05
XLogP 1.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=Cc1c(COP(=O)(O)O)c(N=Nc2ccc(cc2)C(=O)O)nc(c1O)C
Isomeric SMILES O=Cc1c(COP(=O)(O)O)c(N=Nc2ccc(cc2)C(=O)O)nc(c1O)C
InChI InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
InChI Key NPBWMMRUXMTIRC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzoic acid
Synonyms Click here for help
MRS-2159
Database Links Click here for help
BindingDB Ligand 50102295
ChEMBL Ligand CHEMBL119235
GtoPdb PubChem SID 434122291
PubChem CID 5052387
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