ChemSpider 2D Image | LRRK2-IN-1 | C31H38N8O3

LRRK2-IN-1

  • Molecular FormulaC31H38N8O3
  • Average mass570.685 Da
  • Monoisotopic mass570.306702 Da
  • ChemSpider ID25085016

More details:

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

1234480-84-2 [RN]
2-[(2-Methoxy-4-{[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-on [German] [ACD/IUPAC Name]
2-[(2-Methoxy-4-{[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one [ACD/IUPAC Name]
2-[(2-Méthoxy-4-{[4-(4-méthyl-1-pipérazinyl)-1-pipéridinyl]carbonyl}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, 5,11-dihydro-2-[[2-methoxy-4-[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]carbonyl]phenyl]amino]-5,11-dimethyl- [ACD/Index Name]
LRRK2-IN-1
[1234480-84-2] [RN]
2-((2-methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5,11-dimethyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one
2-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one
2-((2-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl)phenyl)-amino)-5,11-dimethyl-5H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      100 mM in DMSO; 100 mM in ethanol; MedChem Express HY-10875
      DMSO ?92mg/mL Water ?92mg/mL Ethanol <1.2mg/mL MedChem Express HY-10875
      Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 4273
  • Miscellaneous

    • Safety:

      Sold under license from the Dana-Farber Cancer Institute. Tocris Bioscience 4273

    • Target Organs:

      LRRK2 inhibitor TargetMol T2246

    • Chemical Class:

      A member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-<ital>b</ital>][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidin e-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. ChEBI CHEBI:78413
      A member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl] -2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. ChEBI CHEBI:78413

    • Bio Activity:

      DCLK1;LRRK2;DCLK2 TargetMol T2246
      Enzymes Tocris Bioscience 4273
      Kinases Tocris Bioscience 4273
      LRRK2 Tocris Bioscience 4273
      LRRK2 MedChem Express HY-10875
      LRRK2-IN-1 is a cell-permeable, ATP competitive, potent, and selective LRRK2 inhibitor. MedChem Express HY-10875
      Neuronal Signaling MedChem Express HY-10875
      Neuronal Signaling; MedChem Express HY-10875
      Neuroscience TargetMol T2246
      Potent and selective inhibitor of leucine-rich repeat kinase 2 (LRRK2). Inhibits both G2019S mutant and wild-type LRRK2 kinase activity (IC50 values are 6 and 13 nM respectively). Causes dephosphoryla tion, ubiquitination and degradation of LRRK2. Tocris Bioscience 4273
      Potent and selective inhibitor of leucine-rich repeat kinase 2 (LRRK2). Inhibits both G2019S mutant and wild-type LRRK2 kinase activity (IC50 values are 6 and 13 nM respectively). Causes dephosphorylation, ubiquitination and degradation of LRRK2. Tocris Bioscience 4273
      Potent and selective LRRK2 inhibitor Tocris Bioscience 4273

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

Density: 1.3±0.1 g/cm3
Boiling Point: 787.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.6±3.0 kJ/mol
Flash Point: 430.3±35.7 °C
Index of Refraction: 1.641
Molar Refractivity: 161.1±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.36
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.91
ACD/KOC (pH 7.4): 27.03
Polar Surface Area: 97 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 446.2±3.0 cm3

Click to predict properties on the Chemicalize site


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