PCA 4248   Click here for help

GtoPdb Ligand ID: 6080

Synonyms: PCA-4248 | PTEMC
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: PCA 4248 is a PAF receptor antagonist.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 89.93
Molecular weight 361.13
XLogP 4.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc1ccccc1)C
Isomeric SMILES COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc1ccccc1)C
InChI InChI=1S/C19H23NO4S/c1-12-16(18(21)23-4)13(2)20-14(3)17(12)19(22)24-10-11-25-15-8-6-5-7-9-15/h5-9,12,20H,10-11H2,1-4H3
InChI Key DHCNAWNKZMNTIS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
O5-methyl O3-(2-phenylsulfanylethyl) 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms Click here for help
PCA-4248 | PTEMC
Database Links Click here for help
CAS Registry No. 123875-01-4
ChEMBL Ligand CHEMBL1395565
GtoPdb PubChem SID 178102701
PubChem CID 4698
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Tocris
PCA 4248
Cat. No. 0571