4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-9-thione

• ChemBase ID: 312835
• Molecular Formular: C24H25F3N6S
• Molecular Mass: 486.5557096
• Monoisotopic Mass: 486.18135049
• SMILES: c1c(cc2c(c1)c1c(CC(=S)N2)cnc(n1)Nc1c(ncc(c1)CCCN(C)C)C)C(F)(F)F
• Canonical SMILES: CN(CCCc1cnc(c(c1)Nc1ncc2c(n1)c1ccc(cc1NC(=S)C2)C(F)(F)F)C)C
• InChI: InChI=1S/C24H25F3N6S/c1-14-19(9-15(12-28-14)5-4-8-33(2)3)31-23-29-13-16-10-21(34)30-20-11-17(24(25,26)27)6-7-18(20)22(16)32-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,30,34)(H,29,31,32)
• InChIKey: CODBZFJPKJDNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0^2,^7]pentadeca-1(15),2(7),3,5,11,13-hexaene-9-thione
• IUPAC Traditional name: 4-({5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl}amino)-13-(trifluoromethyl)-3,5,10-triazatricyclo[9.4.0.0^2,^7]pentadeca-1(15),2(7),3,5,11,13-hexaene-9-thione
• Synonyms: MLN0905

Database IDs

• CAS Number: 1228960-69-7

CALCULATED PROPERTIES

• Acid pKa: 8.187125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.580369
• LogD (pH = 7.4): 2.5623043
• Log P: 3.3583305
• Molar Refractivity: 133.7435 cm^3
• Polarizability: 50.1675 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PLK

Product Information

• Salt Data: Free Base