A317491   Click here for help

GtoPdb Ligand ID: 4115

Synonyms: A 317491 | A-317491
PDB Ligand
Compound class: Synthetic organic
Comment: A317491 is a purinergic P2X3 receptor antagonist with analgesic potential.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 141.44
Molecular weight 565.17
XLogP 6.19
No. Lipinski's rules broken 1
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Canonical SMILES O=C(c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O)N(C1CCCc2c1cccc2)Cc1cccc(c1)Oc1ccccc1
Isomeric SMILES O=C(c1cc(C(=O)O)c(cc1C(=O)O)C(=O)O)N([C@H]1CCCc2c1cccc2)Cc1cccc(c1)Oc1ccccc1
InChI InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-{[(3-phenoxyphenyl)methyl][(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}benzene-1,2,4-tricarboxylic acid
Synonyms Click here for help
A 317491 | A-317491
Database Links Click here for help
CAS Registry No. 475205-49-3 (source: Scifinder)
ChEMBL Ligand CHEMBL596234
GtoPdb PubChem SID 178100937
PubChem CID 9829395
RCSB PDB Ligand 71C
Search Google for chemical match using the InChIKey VQGBOYBIENNKMI-LJAQVGFWSA-N
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UniChem Compound Search for chemical match using the InChIKey VQGBOYBIENNKMI-LJAQVGFWSA-N
UniChem Connectivity Search for chemical match using the InChIKey VQGBOYBIENNKMI-LJAQVGFWSA-N