ChemSpider 2D Image | N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine | C26H19ClN8

N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine

  • Molecular FormulaC26H19ClN8
  • Average mass478.936 Da
  • Monoisotopic mass478.142120 Da
  • ChemSpider ID25051690

More details:

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

1,5-Isoquinolinediamine, N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]- [ACD/Index Name]
1093100-40-3 [RN]
N1-(4-Chlorophényl)-6-méthyl-N5-[3-(1H-purin-6-yl)-2-pyridinyl]-1,5-isoquinoléinediamine [French] [ACD/IUPAC Name]
N1-(4-Chlorophenyl)-6-methyl-N5-[3-(1H-purin-6-yl)-2-pyridinyl]-1,5-isoquinolinediamine [ACD/IUPAC Name]
N1-(4-Chlorophenyl)-6-Methyl-N5-[3-(7h-Purin-6-Yl)pyridin-2-Yl]isoquinoline-1,5-Diamine
N1-(4-Chlorphenyl)-6-methyl-N5-[3-(1H-purin-6-yl)-2-pyridinyl]-1,5-isochinolindiamin [German] [ACD/IUPAC Name]
N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
[2-(diphenylphosphanylmethyl)pyrrolidin-1-yl]-diphenyl-phosphane
1,5-Isoquinolinediamine, N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-
1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      Raf inhibitor TargetMol T2074

    • Bio Activity:

      B-Raf TargetMol T2074
      B-Raf inhibitor 1 is a potent and selective B-Raf inhibitor with cell IC50s of 0.31 uM and 2 nM for A375 proliferation and A375 p-ERK respectively. MedChem Express
      B-Raf inhibitor 1 is a potent and selective B-Raf inhibitor with cell IC50s of 0.31 uM and 2 nM for A375 proliferation and A375 p-ERK respectively.; IC50 value: 0.31 uM and 2 nM for A375 proliferation and A375 p-ERK [1]; Target: B-Raf; B-Raf inhibitor 1(Compound 13) binds to and stabilizes B-Raf in a DFG-out, inactive conformation in which the ATP pocket is partially filled by Phe595 and Gly596 from the DFG motif. MedChem Express HY-14177
      B-Raf inhibitor 1 is a potent and selective B-Raf inhibitor with cell IC50s of 0.31 uM and 2 nM for A375 proliferation and A375 p-ERK respectively.;IC50 value: 0.31 uM and 2 nM for A375 proliferation and A375 p-ERK [1];Target: B-RafB-Raf inhibitor 1(Compound 13) binds to and stabilizes B-Raf in a DFG-out, inactive conformation in which the ATP pocket is partially filled by Phe595 and Gly596 from the DFG motif. Compound 13 exhibit low micromolar inhibition against wild type B-Raf cell lines, which may be due to off-target kinase activities oralternatively to pan-Raf inhibition, including Raf dimers. Compound 13 induced proliferation and hyperplasia in normal tissues of mice [1]. MedChem Express HY-14177
      MAPK MedChem Express HY-14177
      MAPK Signaling TargetMol T2074
      MAPK; MedChem Express HY-14177
      Raf MedChem Express HY-14177

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

Density: 1.5±0.1 g/cm3
Boiling Point: 735.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 398.6±32.9 °C
Index of Refraction: 1.798
Molar Refractivity: 139.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 504.99
ACD/KOC (pH 5.5): 1678.42
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2659.17
ACD/KOC (pH 7.4): 8838.28
Polar Surface Area: 104 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 327.7±3.0 cm3

Click to predict properties on the Chemicalize site


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