1-{[4-(2H3)methoxyphenyl]methyl}-3-(5-nitro-1,3-thiazol-2-yl)urea

• ChemBase ID: 160791
• Molecular Formular: C12H12N4O4S
• Molecular Mass: 308.31308
• Monoisotopic Mass: 308.05792588
• SMILES: c1c(sc(n1)NC(=O)NCc1ccc(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Nc1ncc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)
• InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(^2H₃)methoxyphenyl]methyl}-3-(5-nitro-1,3-thiazol-2-yl)urea
• IUPAC Traditional name: 1-{[4-(^2H₃)methoxyphenyl]methyl}-3-(5-nitro-1,3-thiazol-2-yl)urea
• Synonyms: N-[(4-Methoxyphenyl)methyl]-N'-(5-nitro-2-thiazolyl)urea-d3; AR 0133418-d3; GSK 3B Inhibitor VIII-d3; AR-AO 14418-d3

Database IDs

• PubChem SID: 162254926
• PubChem CID: 57369232

CALCULATED PROPERTIES

• Acid pKa: 10.450364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.116907
• LogD (pH = 7.4): 2.1165442
• Log P: 2.1169114
• Molar Refractivity: 76.7365 cm^3
• Polarizability: 28.318365 Å^3
• Polar Surface Area: 109.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A765502

Labelled Glycogen Synthase Kinase 3β (GSK-3β) inhibitor.

REFERENCES

• Koh, S., et al.:Toxicol., 247, 112 (2008)
• Vadivelan, S., et al.: Eur. J. Med. Chem., 44, 2361 (2008)
• Min, W., et al.: Neuropharmacol., 56, 463 (2008)