3-(4-{[(3-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide

• ChemBase ID: 154764
• Molecular Formular: C27H27N5O5
• Molecular Mass: 501.53378
• Monoisotopic Mass: 501.20121899
• SMILES: Cc1cccc(c1)NC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)c2cccc(c2)n2ncc(c2)NC(=O)Nc2cccc(c2)C)cc(c1OC)OC
• InChI: InChI=1S/C27H27N5O5/c1-17-7-5-9-19(11-17)30-27(34)31-21-15-28-32(16-21)22-10-6-8-18(12-22)26(33)29-20-13-23(35-2)25(37-4)24(14-20)36-3/h5-16H,1-4H3,(H,29,33)(H2,30,31,34)
• InChIKey: MTFAYLZZDJGFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(3-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
• IUPAC Traditional name: 3-(4-{[(3-methylphenyl)carbamoyl]amino}pyrazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide
• Synonyms: 3-(5-(3-m-Tolylureido)-1H-indazol-1-yl)-N-(3,4,5-trimethoxyphenyl)benzamide; 3-[4-[[[(3-Methylphenyl)amino]carbonyl]amino]-1H-pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)-benzamide; SR-3576

Database IDs

• CAS Number: 1164153-22-3
• MDL Number: MFCD18632556
• PubChem SID: 162248902
• PubChem CID: 70702008

CALCULATED PROPERTIES

• Acid pKa: 10.2397
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 4.33675
• LogD (pH = 7.4): 4.3361692
• Log P: 4.3367662
• Molar Refractivity: 144.3788 cm^3
• Polarizability: 53.099983 Å^3
• Polar Surface Area: 115.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: light brown to brown powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C27H27N5O5

DETAILS

Sigma Aldrich - S8201

Biochem/physiol Actions
SR-3576 is a cell-permeable, potent and selective JNK3 (c-Jun N-terminal kinase 3) inhibitor.