TCLPA5   Click here for help

GtoPdb Ligand ID: 9500

Synonyms: compound 4 [PMID: 22801643] | TC LPA5 4
Compound class: Synthetic organic
Comment: TCLPA5 is a selective, non-lipid lysophosphatidic acid 5 (LPA5) receptor selective antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 63.83
Molecular weight 410.14
XLogP 6.75
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1)n1nc(cc1c1ccc(c(c1)Cl)C1CCCCC1)C(=O)O
Isomeric SMILES COc1cccc(c1)n1nc(cc1c1ccc(c(c1)Cl)C1CCCCC1)C(=O)O
InChI InChI=1S/C23H23ClN2O3/c1-29-18-9-5-8-17(13-18)26-22(14-21(25-26)23(27)28)16-10-11-19(20(24)12-16)15-6-3-2-4-7-15/h5,8-15H,2-4,6-7H2,1H3,(H,27,28)
InChI Key BNALUYKEGYUHQC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 4 [PMID: 22801643] | TC LPA5 4
Database Links Click here for help
BindingDB Ligand 50388091
ChEMBL Ligand CHEMBL2058156
GtoPdb PubChem SID 329968439
PubChem CID 66552906
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Tocris
TC LPA5 4
Cat. No. 4708