N-[(4-chlorophenyl)(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine

• ChemBase ID: 163864
• Molecular Formular: C21H18ClN3
• Molecular Mass: 347.84072
• Monoisotopic Mass: 347.11892527
• SMILES: c1ccc2c(c1)c(c([nH]2)C)C(Nc1ccccn1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1c(C)[nH]c2c1cccc2)Nc1ccccn1
• InChI: InChI=1S/C21H18ClN3/c1-14-20(17-6-2-3-7-18(17)24-14)21(15-9-11-16(22)12-10-15)25-19-8-4-5-13-23-19/h2-13,21,24H,1H3,(H,23,25)
• InChIKey: IFOHRIXRQPOHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
• IUPAC Traditional name: N-[(4-chlorophenyl)(2-methyl-1H-indol-3-yl)methyl]pyridin-2-amine
• Synonyms: α-(4-Chlorophenyl)-2-methyl-N-2-pyridinyl-1H-indole-3-methanamine; CCT036477

Database IDs

• CAS Number: 305372-78-5
• PubChem SID: 162257999
• PubChem CID: 3634881

CALCULATED PROPERTIES

• Acid pKa: 16.066822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3038373
• LogD (pH = 7.4): 5.182456
• Log P: 5.2338905
• Molar Refractivity: 104.3448 cm^3
• Polarizability: 40.465626 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C227900

CCT036477 is an inhibitor of Wnt signaling. Studies show that CCT036477 does not alter β-catenin levels but blocks transcription at the β-catenin level. CCT036477 inhibited growth in several cancer cell lines and showed clear activity in vivo, blocking de

REFERENCES

• Ewan, K. et al.: Cancer Res., 14, 5963 (2010)