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Search term: XVBGRTMNFNMINE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | XMD17-109 | C36H46N8O3

XMD17-109

  • Molecular FormulaC36H46N8O3
  • Average mass638.802 Da
  • Monoisotopic mass638.369263 Da
  • ChemSpider ID30811169

More details:

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

11-Cyclopentyl-2-[(2-ethoxy-4-{[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl}phenyl)amino]-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
11-Cyclopentyl-2-[(2-ethoxy-4-{[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl}phenyl)amino]-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
11-Cyclopentyl-2-[(2-éthoxy-4-{[4-(4-méthyl-1-pipérazinyl)-1-pipéridinyl]carbonyl}phényl)amino]-5-méthyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazépin-6-one [French] [ACD/IUPAC Name]
1435488-37-1 [RN]
6H-Pyrimido[4,5-b][1,4]benzodiazepin-6-one, 11-cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl- [ACD/Index Name]
XMD17-109
[1435488-37-1] [RN]
11-cyclopentyl-2-((2-ethoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5-methyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one
11-Cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-6H-Pyrimido[4, 5-b][1,4]benzodiazepin-6-one
11-cyclopentyl-2-[[2-ethoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dihydro-5-methyl-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    • Safety:

      Sold under license from Dana-Farber Cancer Institute. Tocris Bioscience 5393

    • Target Organs:

      ERK inhibitor TargetMol T1842

    • Bio Activity:

      Enzymes Tocris Bioscience 5393
      ERK MedChem Express HY-15665
      ERK5 TargetMol T1842
      Kinases Tocris Bioscience 5393
      MAPK MedChem Express HY-15665
      MAPK Family Tocris Bioscience 5393
      MAPK Signaling TargetMol T1842
      MAPK; MedChem Express HY-15665
      Potent and selective ERK5 inhibitor Tocris Bioscience 5393
      Potent and selective ERK5 inhibitor; inhibits EGFR-induced ERK5 autophosphorylation (EC50 = 90 nM) and ERK5 enzymatic activity (IC50 = 162 nM). Exhibits at least 30-fold selectivity for ERK5 over LRRK 2 in a cell based assay. Also selective for ERK5 over a panel of other kinases. Orally bioavailable. Tocris Bioscience 5393
      Potent and selective ERK5 inhibitor; inhibits EGFR-induced ERK5 autophosphorylation (EC50 = 90 nM) and ERK5 enzymatic activity (IC50 = 162 nM). Exhibits at least 30-fold selectivity for ERK5 over LRRK2 in a cell based assay. Also selective for ERK5 over a panel of other kinases. Orally bioavailable. Tocris Bioscience 5393
      XMD17-109 is a novel, specific ERK-5 inhibitor with an EC50 4.2 uM in HEK293 cells. MedChem Express
      XMD17-109 is a novel, specific ERK-5 inhibitor with an EC50 4.2 uM in HEK293 cells.; IC50 Value: 4.2?0.69 uM(EC50, inhibits ERK5-mediated AP1 transcriptional activity in HEK 293 cells) [1]; Target: ERK5; In vitro: The pAP1-luciferase reporter and pRL-CMV-Renilla plasmids were co-transfected with plasmids encoding for ERK5 and constitutively active MEK5 (MEK5DD) in HEK293 cells. MedChem Express HY-15665

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

Density: 1.3±0.1 g/cm3
Boiling Point: 831.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 456.8±37.1 °C
Index of Refraction: 1.640
Molar Refractivity: 182.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.39
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 9.47
ACD/KOC (pH 7.4): 85.47
Polar Surface Area: 97 Å2
Polarizability: 72.2±0.5 10-24cm3
Surface Tension: 59.6±3.0 dyne/cm
Molar Volume: 505.1±3.0 cm3

Click to predict properties on the Chemicalize site


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