ChemSpider 2D Image | XMD8-92 | C26H30N6O3

XMD8-92

  • Molecular FormulaC26H30N6O3
  • Average mass474.555 Da
  • Monoisotopic mass474.237946 Da
  • ChemSpider ID26232161

More details:

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

1234480-50-2 [RN]
2-((2-Ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl)amino)-5,11-dimethyl-5Hbenzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one
2-[[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
2-{[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
2-{[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
2-{[2-Éthoxy-4-(4-hydroxy-1-pipéridinyl)phényl]amino}-5,11-diméthyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 2-[[2-ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl- [ACD/Index Name]
MFCD18782742
XMD8-92
[1234480-50-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold under license from the Dana-Farber Cancer Institute. Tocris Bioscience 4132

    • Target Organs:

      ERK inhibitor TargetMol T1843

    • Chemical Class:

      A dimethylpyrimido[4,5-<ital>b</ital>][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 k inase pathway. ChEBI CHEBI:60325
      A dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a [2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino substituent. It is an inhibitor of the BMK1 kinase pathway . ChEBI CHEBI:60325

    • Bio Activity:

      Enzymes Tocris Bioscience 4132
      ERK MedChem Express HY-14443
      ERK5 TargetMol T1843
      ERK5 (BMK1) and BRD4 inhibitor (Kd values are 80 and 190 nM, respectively). Also inhibits DCAMKL2, PLK4 and TNK1 (Kd values are 190, 600 and 890 nM). Blocks growth factor-induced activation of cellular BMK1 and reduces BMK1 activity in in vitro kinase assays. Also reduces BMK1-dependent transactivating activity of MEF2C. Inhibits proliferation in a variety of cancer cell lines; blocks tumor cell proliferation and tumor-associated angiogenesis. Tocris Bioscience 4132
      ERK5/BMK1 inhibitor (KD values are 80, 190, 600 and 890 nM for BMK1, DCAMKL2, PLK4 and TNK1 respectively). Displays selectivity over 402 diverse kinases. Blocks growth factor-induced activation of cellular BMK1 and reduces BMK1 activity in in vitro kinase assays. Also reduces BMK1-dependent transactivating activity of MEF2C. Inhibits proliferation in a variety of cancer cell lines; blocks tumor cell proliferation and tumor-associated angiogenesis. Tocris Bioscience 4132
      ERK5/BMK1 inhibitor; also BRD4 inhibitor Tocris Bioscience 4132
      Highly selective ERK5/BMK1 inhibitor (KD values are 80, 190, 600 and 890 nM for BMK1, DCAMKL2, PLK4 and TNK1 respectively). Displays selectivity over 402 diverse kinases. Blocks growth factor-induced activation of cellular BMK1 and reduces BMK1 activity in in vitro kinase assays. Also reduces BMK1-dependent transactivating activity of MEF2C. Inhibits proliferation in a variety of cancer cell lines ; blocks tumor cell proliferation and tumor-associated angiogenesis. Tocris Bioscience 4132
      Kinases Tocris Bioscience 4132
      MAPK MedChem Express HY-14443
      MAPK Family Tocris Bioscience 4132
      MAPK Signaling TargetMol T1843
      MAPK; MedChem Express HY-14443
      Selective ERK5/BMK1 inhibitor Tocris Bioscience 4132
      XMD8-92 is highly selective ERK5/BMK1 inhibitor with Kd values of 80, 190, 600 and 890 nM for BMK1, DCAMKL2, PLK4 and TNK1 respectively ; displays selectivity over 402 diverse kinases. MedChem Express http://www.medchemexpress.com/xmd8-92.html, HY-14443
      XMD8-92 is highly selective ERK5/BMK1 inhibitor with Kd values of 80, 190, 600 and 890 nM for BMK1, DCAMKL2, PLK4 and TNK1 respectively ; displays selectivity over 402 diverse kinases. ;IC50 value: 80 nM (Kd);Target: ERK5/BMK1XMD8-92 blocks growth factor-induced activation of cellular BMK1 and reduces BMK1 activity in in vitro kinase assays. XMD8-92 also reduces BMK1-dependent transactivating activity of MEF2C. XMD8-92 inhibits proliferation in a variety of cancer cell lines; blocks tumor cell proliferation and tumor-associated angiogenesis. MedChem Express HY-14443

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 741.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.5±3.0 kJ/mol
Flash Point: 402.4±35.7 °C
Index of Refraction: 1.655
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 2.17
ACD/KOC (pH 5.5): 24.36
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 40.75
ACD/KOC (pH 7.4): 456.63
Polar Surface Area: 94 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 364.7±3.0 cm3

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