7-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 154563
• Molecular Formular: C18H12N4O3
• Molecular Mass: 332.31288
• Monoisotopic Mass: 332.09094026
• SMILES: c1ccc(cc1)c1ccccc1Nc1ccc(c2c1non2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1non2)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C18H12N4O3/c23-22(24)16-11-10-15(17-18(16)21-25-20-17)19-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-11,19H
• InChIKey: KMJPYSQOCBYMCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: 7-nitro-N-(2-phenylphenyl)-2,1,3-benzoxadiazol-4-amine
• Synonyms: Biphenyl-2-yl-(7-nitrobenzo[1,2,5]oxadiazol-4-yl)amine; N-2-Biphenylyl-7-nitro-2,1,3-benzoxadiazol-4-amine; N-[1,1′-Biphenyl-2-yl]-7-nitro-2,1,3-Benzoxadiazol-4-amine; 10074-G5

Database IDs

• CAS Number: 413611-93-5
• MDL Number: MFCD00576774
• PubChem SID: 162248701
• PubChem CID: 2836600

CALCULATED PROPERTIES

• Acid pKa: 15.274098
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.350404
• LogD (pH = 7.4): 4.350404
• Log P: 4.350404
• Molar Refractivity: 93.0819 cm^3
• Polarizability: 36.516087 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL
• Apperance: red powder

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H12N4O3

DETAILS

Sigma Aldrich - G3798

Biochem/physiol Actions
10074-G5 is a c-Myc/Max interaction inhibitor. The c-Myc oncoprotein and its partner Max are intrinsically disordered (ID) monomers that undergo coupled folding and binding upon heterodimerization. 10074-G5, similarly to 10058-F4 (#F3680), specifically inhibits this interaction by binding to c-Myc, thus preventing C-Myc specific DNA binding and target genes regulation. 10074-G5 (2.8 microM) is slightly more potent that 10058-F4 (5.2 microM). It was discovered that 10074-G5 binds to a different specific binding site (region) of C-Myc than 10054-F4. Thus, the compound may become desirable for probing different interactions.