5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 72893
• Molecular Formular: C23H14F6N6O
• Molecular Mass: 504.3872792
• Monoisotopic Mass: 504.11332842
• SMILES: c12c(ccc(c1)Oc1ccnc(c1)c1[nH]c(cn1)C(F)(F)F)[nH]c(n2)Nc1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)Nc1[nH]c2c(n1)cc(cc2)Oc1ccnc(c1)c1ncc([nH]1)C(F)(F)F)(F)F
• InChI: InChI=1S/C23H14F6N6O/c24-22(25,26)12-1-3-13(4-2-12)32-21-33-16-6-5-14(9-17(16)34-21)36-15-7-8-30-18(10-15)20-31-11-19(35-20)23(27,28)29/h1-11H,(H,31,35)(H2,32,33,34)
• InChIKey: UDNNLEQKNPVZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-({2-[4-(trifluoromethyl)-3H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-1,3-benzodiazol-2-amine
• Synonyms: Raf265 derivative

Database IDs

• PubChem SID: 162104308
• PubChem CID: 23654923

CALCULATED PROPERTIES

• Acid pKa: 8.566913
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.6489997
• LogD (pH = 7.4): 5.546234
• Log P: 5.5266066
• Molar Refractivity: 126.5212 cm^3
• Polarizability: 44.057888 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Pharmacology Properties

• Target: Syk

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S2200

Research Area: Cancer
Biological Activity:
A derivative of Raf265. But the effects of this derivative is not known.References on Raf265 derivative[1] Mol Cancer Ther, 2010, 9:358-368

REFERENCES

• Mordant P et al. Mol Cancer Ther. 2010 Feb;9(2):358-68.