N-[4-({[(4-tert-butylphenyl)formamido]methanethioyl}amino)phenyl]-5-(dimethylamino)pentanamide hydrochloride

• ChemBase ID: 313222
• Molecular Formular: C25H35ClN4O2S
• Molecular Mass: 491.089
• Monoisotopic Mass: 490.21692506
• SMILES: C(=O)(c1ccc(cc1)C(C)(C)C)NC(=S)Nc1ccc(cc1)NC(=O)CCCCN(C)C.Cl
• Canonical SMILES: CN(CCCCC(=O)Nc1ccc(cc1)NC(=S)NC(=O)c1ccc(cc1)C(C)(C)C)C.Cl
• InChI: InChI=1S/C25H34N4O2S.ClH/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5;/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32);1H
• InChIKey: UBNCTIDXQDCEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[(4-tert-butylphenyl)formamido]methanethioyl}amino)phenyl]-5-(dimethylamino)pentanamide hydrochloride
• IUPAC Traditional name: N-[4-({[(4-tert-butylphenyl)formamido]methanethioyl}amino)phenyl]-5-(dimethylamino)pentanamide hydrochloride
• Synonyms: Tenovin-6

Database IDs

• CAS Number: 1011557-82-6

CALCULATED PROPERTIES

• Acid pKa: 5.5130515
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2524111
• LogD (pH = 7.4): 3.5526695
• Log P: 3.5715923
• Molar Refractivity: 138.8383 cm^3
• Polarizability: 52.078396 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: p53

Product Information

• Salt Data: HCl salt