1-ethyl-2-{[N-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propoxy}carbonyl)acetamido]methyl}pyridin-1-ium chloride

• ChemBase ID: 105361
• Molecular Formular: C34H60ClN3O6
• Molecular Mass: 642.3097
• Monoisotopic Mass: 641.41706434
• SMILES: [Cl-].CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(Cc1[n+](CC)cccc1)C(=O)C)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)N(C(=O)C)Cc1cccc[n+]1CC)OC.[Cl-]
• InChI: InChI=1S/C34H59N3O6.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-33(39)42-28-32(41-4)29-43-34(40)37(30(3)38)27-31-24-21-23-26-36(31)6-2;/h21,23-24,26,32H,5-20,22,25,27-29H2,1-4H3;1H
• InChIKey: APUCCVGQZPNXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{[N-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propoxy}carbonyl)acetamido]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-ethyl-2-{[N-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propoxy}carbonyl)acetamido]methyl}pyridin-1-ium chloride
• Synonyms: 2-(2-Acetyl-6-methoxy-3,9-dioxo-4,8-dioxa-2,10-diazaoctacos-1-yl)-1-ethyl-pyridinium Chloride; CV-6209

Database IDs

• CAS Number: 100488-87-7; 117064-08-1
• PubChem SID: 162092325
• PubChem CID: 107756

CALCULATED PROPERTIES

• Acid pKa: 15.359865
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.538956
• LogD (pH = 7.4): 3.538956
• Log P: 3.538956
• Molar Refractivity: 171.6576 cm^3
• Polarizability: 67.57528 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale-Yelow Solid

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02159909

Purity: 97%
Competitive antagonist to the PAF receptor. Inhibits platelet aggregation, hypotension, and lethality induced by PAF.

Toronto Research Chemicals - C856000

Competitive PAF receptor antagonist. Inhibits PAF induced human platelet aggregation. Inhibits PAF induced hypotension and lethality.

REFERENCES

• Terashita, Z., et al., J. Pharmacol. Exp. Ther. , 242 : 263 (1987).
• Terashita, Z., et al.: J. Pharmacol. Exp. Ther., 242, 263 (1987)
• Qin, Y., et al.: J. Clin. Invest., 102, 1045 (1987)
• Banu, Y., et al.: J. Exp. Med., 189, 673 (1987)
• Kihara, Y., et al.: J. Exp. Med., 202, 853 (1987)
• Alonso, A; Neurology, 66, 572 (2006)