(1-13C,1,1-2H2)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 178298
• Molecular Formular: C11H12N2
• Molecular Mass: 173.21903484
• Monoisotopic Mass: 173.10340323
• SMILES: c12c([nH]c3c1CCN[13CH2]3)cccc2
• Canonical SMILES: N1CCc2c([13CH2]1)[nH]c1c2cccc1
• InChI: InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2/i7+1
• InChIKey: CFTOTSJVQRFXOF-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^3C,1,1-^2H₂)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: (1-^1^3C,1,1-^2H₂)-2H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-13C,d2; 1,2,3,4-Tetrahydronorharman-13C,d2; Noreleagnine-13C,d2; Tetrahydronorharman-13C,d2; THBC-13C,d2; Tryptoline-13C,d2; 1,2,3,4-Tetrahydro-β-carboline-13C,d2

Database IDs

• PubChem SID: 164234208
• PubChem CID: 46783042

CALCULATED PROPERTIES

• Acid pKa: 16.456234
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.4649161
• LogD (pH = 7.4): -0.021349961
• Log P: 1.5902463
• Molar Refractivity: 53.5796 cm^3
• Polarizability: 21.867231 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T293252

A mitotic kinesin labelled inhibitor as novel anti-cancer agent. Used in the study of neurodegenerative diseases.

REFERENCES

• Brown, K., et al.: J. Cell Biol., 125, 1303 (1994)
• Sharp, D., et al.: Nature, 407, 41 (1994)
• Sueishi, M., et al.: J. Biol. Chem., 275, 28888 (1994)
• Lee, Y., et al.: Biochem. J., 360, 549 (1994)