3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)urea

• ChemBase ID: 177210
• Molecular Formular: C12H8Cl3N3O
• Molecular Mass: 316.57042
• Monoisotopic Mass: 314.97329493
• SMILES: c1nccc(c1)NC(=O)Nc1c(cc(cc1Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1c(Cl)cc(cc1Cl)Cl)Nc1ccncc1
• InChI: InChI=1S/C12H8Cl3N3O/c13-7-5-9(14)11(10(15)6-7)18-12(19)17-8-1-3-16-4-2-8/h1-6H,(H2,16,17,18,19)
• InChIKey: GBOKNHVRVRMECW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)urea
• IUPAC Traditional name: 3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)urea
• Synonyms: N-4-Pyridinyl-N’-(2,4,6-trichlorophenyl)urea; N-(4-Pyridyl)-N'-(2,4,6-trichlorophenyl)urea

Database IDs

• CAS Number: 97627-27-5
• PubChem SID: 164233120
• PubChem CID: 16760634

CALCULATED PROPERTIES

• Acid pKa: 10.257764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4654934
• LogD (pH = 7.4): 3.7079628
• Log P: 3.7131166
• Molar Refractivity: 78.3103 cm^3
• Polarizability: 28.946514 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

Safety Information

• Storage Warning: Light Sensitive

DETAILS

Toronto Research Chemicals - P997000

A pyridyl urea compound that acts as a potent, selective, and ATP-competitive inhibitor of Rho-associated protein kinase(ROCK).

REFERENCES

• Hansch, C., et al.: J. Pharm. Sci., 62, 1 (1973)
• Pavia, M., et al.: J. Med. Chem., 33, 854 (1973)
• Sridhar, S., et al.: Eur. J. Pharm. Sci., 16, 129 (1973)
• Takami, A., et al.: Bioorg. Med. Chem., 12, 2115 (1973)