3-methyl 5-[2-(phenylsulfanyl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase ID: 105240
• Molecular Formular: C19H23NO4S
• Molecular Mass: 361.45522
• Monoisotopic Mass: 361.13477922
• SMILES: COC(=O)C1=C(C)NC(=C(C1C)C(=O)OCCSc1ccccc1)C
• Canonical 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
• InChIKey: DHCNAWNKZMNTIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl 5-[2-(phenylsulfanyl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC Traditional name: 3-methyl 5-[2-(phenylsulfanyl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• Synonyms: PCA-4248; PCA-4248; METHYL-2-(PHENYLTHIO)ETHYL-1,4-DIHYDRO-2,4,6-TRIMETHYLPYRIDINE-3,5-DICARBOXYLATE

Database IDs

• CAS Number: 123875-01-4
• PubChem SID: 162105869
• PubChem CID: 4698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.012752
• LogD (pH = 7.4): 2.875501
• Log P: 2.9119587
• Molar Refractivity: 101.7961 cm^3
• Polarizability: 38.771248 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Pharmacology Properties

• Mechanism of Action: PAF antagonist

Product Information

• Purity: 98%
• Application(s): Antianaphylactic

DETAILS

MP Biomedicals - 02159185

Purity: 98%
Inhibitor of [^3 H]-platelet activating factor to platelets and PMNL receptors. Also blocks plate aggregation.

REFERENCES

• Ortega, M.P., et al., J. Pharmacol. Exp. Ther. , 255 : 28 (1990).
• Br.J.Pharmacol. (99, Suppl., 84P, 1990) Interference of a Novel PAF Antagonist Compound, PCA-4248, with Active Anaphylactic Shock In Vivo and Hyperresponsiveness to PAF in Perfused Guinea-Pig Lungs.