MRS4625   Click here for help

GtoPdb Ligand ID: 11453

Synonyms: compound 4 [PMID: 32551012] | MRS-4625
Compound class: Synthetic organic
Comment: MRS4625 is a selective P2Y14 receptor antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 49.77
Molecular weight 505.19
XLogP 7.7
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CON1CCC(CC1)c1ccc(cc1)c1cc(cc2c1ccc(c2)c1ccc(cc1)C(F)(F)F)C(=O)O
Isomeric SMILES CON1CCC(CC1)c1ccc(cc1)c1cc(cc2c1ccc(c2)c1ccc(cc1)C(F)(F)F)C(=O)O
InChI InChI=1S/C30H26F3NO3/c1-37-34-14-12-21(13-15-34)19-2-4-22(5-3-19)28-18-25(29(35)36)17-24-16-23(8-11-27(24)28)20-6-9-26(10-7-20)30(31,32)33/h2-11,16-18,21H,12-15H2,1H3,(H,35,36)
InChI Key AHFBZYAJIRDUHZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-(1-methoxypiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
Synonyms Click here for help
compound 4 [PMID: 32551012] | MRS-4625
Database Links Click here for help
GtoPdb PubChem SID 440816822
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