ChemSpider 2D Image | ixazomib | C14H19BCl2N2O4


  • Molecular FormulaC14H19BCl2N2O4
  • Average mass361.029 Da
  • Monoisotopic mass360.081482 Da
  • ChemSpider ID25027391
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methyl-butyl]boronic acid
1072833-77-2 [RN]
B-{(1R)-1-[2-(2,5-dichlorobenzamido)acetamido]-3-methylbutyl}boronic acid
Boronic acid, B-[(1R)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]- [ACD/Index Name]
ixazomib [Spanish] [INN]
ixazomib [French] [INN]
ixazomibum [Latin] [INN]

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

71050168A2 [DBID]
PubChem Substance ID 329825761 [DBID]
UNII:71050168A2 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2556
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2556
      no pictogram Axon Medchem 2556
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2556
      Warning Axon Medchem 2556
    • Chemical Class:

      A glycine derivative that is the amide obtained by formal condensation of the carboxy group of <element>N</element>-(2,5-dichlorobenzoyl)glycine with the amino group of [(1<stereo>R</stereo>)-1-amino- 3-methylbutyl]boronic acid. The active metabolite of ixazomib citrate, it is used in combination therapy for treatment of multiple myeloma. ChEBI CHEBI:90942
    • Bio Activity:

      Metabolism/Protease MedChem Express HY-10453
      Metabolism/Protease; MedChem Express HY-10453
      MLN2238(Ixazomib) inhibits the chymotrypsin-like proteolytic (?5) site of the 20S proteasome with IC50 and Ki of 3.4 nM and 0.93 nM, respectively.; IC50 Value: 3.4 nM (20S proteasome ) [1]; Target: 20S proteasome; MLN2238 also inhibits the caspase-like (?1) and trypsin-like (?2) proteolytic sites, with IC50 of 31 and 3500 nM. MedChem Express HY-10453
      Proteasome MedChem Express HY-10453

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.546
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.02
ACD/KOC (pH 5.5): 443.62
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.90
ACD/KOC (pH 7.4): 442.17
Polar Surface Area: 99 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 276.4±3.0 cm3

Click to predict properties on the Chemicalize site