1-{2-[4-(4-methoxybenzoyloxy)phenyl]ethyl}-2-[4-(trifluoromethyl)benzamido]-1H-1,3-benzodiazole-5-carboxylic acid hydrate

• ChemBase ID: 154602
• Molecular Formular: C32H26F3N3O7
• Molecular Mass: 621.5599496
• Monoisotopic Mass: 621.17228485
• SMILES: COc1ccc(cc1)C(=O)Oc1ccc(cc1)CCn1c2ccc(cc2nc1NC(=O)c1ccc(cc1)C(F)(F)F)C(=O)O.O
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc(cc1)CCn1c(NC(=O)c2ccc(cc2)C(F)(F)F)nc2c1ccc(c2)C(=O)O.O
• InChI: InChI=1S/C32H24F3N3O6.H2O/c1-43-24-13-6-21(7-14-24)30(42)44-25-11-2-19(3-12-25)16-17-38-27-15-8-22(29(40)41)18-26(27)36-31(38)37-28(39)20-4-9-23(10-5-20)32(33,34)35;/h2-15,18H,16-17H2,1H3,(H,40,41)(H,36,37,39);1H2
• InChIKey: LLTPCGBKXOESTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4-methoxybenzoyloxy)phenyl]ethyl}-2-[4-(trifluoromethyl)benzamido]-1H-1,3-benzodiazole-5-carboxylic acid hydrate
• IUPAC Traditional name: 1-{2-[4-(4-methoxybenzoyloxy)phenyl]ethyl}-2-[4-(trifluoromethyl)benzamido]-1,3-benzodiazole-5-carboxylic acid hydrate
• Synonyms: 1-{2-[4-(4-Methoxybenzoyloxy)phenyl]ethyl}-2-(4-trifluoromethylbenzoylamino)-1H-benzoimidazole-5-carboxylic acid hydrate; BIX-01338 hydrate

Database IDs

• MDL Number: MFCD16875417
• PubChem SID: 162248740
• PubChem CID: 71311908

CALCULATED PROPERTIES

• Acid pKa: 3.7953832
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.6028533
• LogD (pH = 7.4): 4.0460463
• Log P: 7.3116446
• Molar Refractivity: 155.7356 cm^3
• Polarizability: 58.402683 Å^3
• Polar Surface Area: 119.75 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: off-white to light tan powder

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C32H24F3N3O6 · xH2O

DETAILS

Sigma Aldrich - B5313

Biochem/physiol Actions
BIX-01338 is a non-selective histone lysine methyltransferase inhibitor.