ChemSpider 2D Image | Crisaborole | C14H10BNO3

Crisaborole

  • Molecular FormulaC14H10BNO3
  • Average mass251.045 Da
  • Monoisotopic mass251.075378 Da
  • ChemSpider ID24701949

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[(1-Hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitril [German] [ACD/IUPAC Name]
4-[(1-Hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile [ACD/IUPAC Name]
4-[(1-Hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile [French] [ACD/IUPAC Name]
906673-24-3 [RN]
AN2728
AN-2728
Benzonitrile, 4-[(1,3-dihydro-1-hydroxy-2,1-benzoxaborol-5-yl)oxy]- [ACD/Index Name]
crisaborol [Spanish] [INN]
crisaborole [French] [INN]
Crisaborole [INN] [USAN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-46355]
    • Safety:

      20/21/22 Novochemy [NC-46355]
      20/21/36/37/39 Novochemy [NC-46355]
      GHS07; GHS09 Novochemy [NC-46355]
      H332; H403 Novochemy [NC-46355]
      IRRITANT Matrix Scientific 095830
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-46355]
      Warning Novochemy [NC-46355]
      Xn Novochemy [NC-46355]
    • Chemical Class:

      A member of the class of benzoxaboroles that is 5-hydroxy-1,3-dihydro-2,1-benzoxaborole in which the phenolic hydrogen has been replaced by a 4-cyanophenyl group. A phosphodiesterase 4 inhibitor that is used for treatment of mild to moderate atopic dermatitis in children and adults. ChEBI CHEBI:134677
    • Bio Activity:

      AN-2728 is a topically administered, boron-containing, anti-inflammatory compound that inhibits PDE4 activity and thereby suppresses the release of TNFalpha, IL-12, IL-23 and other cytokines. MedChem Express http://www.medchemexpress.com/AN-2690.html
      AN-2728 is a topically administered, boron-containing, anti-inflammatory compound that inhibits PDE4 activity and thereby suppresses the release of TNFalpha, IL-12, IL-23 and other cytokines. ;IC50 value:;Target: PDE4AN-2728 appears to have good therapeutic potential, although further and larger trials are required to assess the long-term safety and characterize the broad utility of this drug. AN-2728 shows potent activity both in vitro and in vivo. AN-2728 is now in clinical development for the topical treatment of psoriasis and being pursued for the topical treatment of atopic dermatitis. MedChem Express HY-10978
      Immunology/Inflammation; Metabolic Enzyme/Protease; MedChem Express HY-10978

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 425.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 211.4±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 67.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 62 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 188.8±5.0 cm3

Click to predict properties on the Chemicalize site





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