ChemSpider 2D Image | ASP3026 | C29H40N8O3S

ASP3026

  • Molecular FormulaC29H40N8O3S
  • Average mass580.745 Da
  • Monoisotopic mass580.294434 Da
  • ChemSpider ID28424239

More details:

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

1,3,5-Triazine-2,4-diamine, N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]- [ACD/Index Name]
1097917-15-1 [RN]
ASP3026
ASP-3026
HP4L6MXF10
N-[2-(Isopropylsulfonyl)phenyl]-N'-{2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl}-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-[2-(Isopropylsulfonyl)phenyl]-N'-{2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl}-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-[2-(Isopropylsulfonyl)phényl]-N'-{2-méthoxy-4-[4-(4-méthyl-1-pipérazinyl)-1-pipéridinyl]phényl}-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N2-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N4-[2-(propane-2-sulfonyl)phenyl]-1,3,5-triazine-2,4-diamine
[1097917-15-1] [RN]
More...

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

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

    • Target Organs:

      TGF-beta/Smad inhibitor TargetMol T1962

    • Chemical Class:

      A member of the class of diamino-1,3,5-triazines that is 1,3,5-triazine-2,4-diamine in which the amino groups at positions 2 and 4 are respectively carrying 2-methoxy-4-[4-(4-methylpiperazin-1-yl)pipe ridin-1-yl]phenyl and 2-(propan-2-ylsulfonyl)phenyl substituents. It is a potent inhibitor of anaplastic lymphoma kinase (ALK), Ack and ROS1 activity (IC50 values are 3.5, 5.8 and 8.9 nM respectively) and exhibits anti-cancer properties. ChEBI CHEBI:167650

    • Bio Activity:

      ALK Tocris Bioscience 5310
      ALK MedChem Express HY-13326
      ALK TargetMol T1962
      ASP3026 is a novel and selective inhibitor for ALK with IC50 of 3.5 nM. MedChem Express
      ASP3026 is a novel and selective inhibitor for ALK with IC50 of 3.5 nM.; IC50 value: 3.5 nM; Target: ALK; in vitro: ASP3026 shows more selective ALK inhibition in a Tyr-kinase panel than PF02341066. MedChem Express HY-13326
      ASP3026 is a novel and selective inhibitor for ALK with IC50 of 3.5 nM.;IC50 value: 3.5 nM;Target: ALK;In vitro: ASP3026 shows more selective ALK inhibition in a Tyr-kinase panel than PF02341066. ASP3026 inhibits the growth of NCI-H2228, a human NSCLC tumor cell line endogenously expressing EML4-ALK variant 3, with an IC50 value of 64.8 nM [1].;In vivo: ASP3026, administered to mice bearing subcutaneous NCI-H2228 tumor xenografts as twice daily oral dosing for 14 days, induces dose dependent anti-tumor effects starting at 1 mg/kg with strong regression at 10, 30 and 100 mg/kg [1]. MedChem Express HY-13326
      Enzyme-Linked Receptors Tocris Bioscience 5310
      Potent anaplastic lymphoma kinase (ALK) inhibitor Tocris Bioscience 5310
      Potent anaplastic lymphoma kinase (ALK) inhibitor (IC50 = 3.5 nM). Also inhibits Ack and ROS1 activity (IC50 values are 5.8 and 8.9 nM respectively). Attenuates proliferation, and induces apoptosis of NPM-ALK+ T cell anaplastic large-cell lymphoma (ALCL) cells in vitro. Suppresses tumor growth of NPM-ALK+ ALCL cell xenografts in mice. Causes tumor shrinkage in hEML4-ALK transgenic mice. Orally available. Tocris Bioscience 5310
      Potent anaplastic lymphoma kinase (ALK) inhibitor (IC50 = 3.5 nM). Also inhibits Ack and ROS1 activity (IC50 values are 5.8 and 8.9 nM respectively). Attenuates proliferation, and induces apoptosis of NPM-ALK+ T cell anaplastic large-cell lymphoma (ALCL) cells in vitro. Suppresses tumor growth of NPM-ALK+ ALCL cell xenografts in mice. Causes tumor shrinkage in hEML4-ALK transgenic mice. Orally ava ilable. Tocris Bioscience 5310
      Potent anaplastic lymphoma kinase (ALK) inhibitor; also potent ACK inhibitor Tocris Bioscience 5310
      Protein Tyrosine Kinase/RTK MedChem Express HY-13326
      Protein Tyrosine Kinase/RTK; MedChem Express HY-13326
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 5310
      Tyrosine Kinase/Adaptors TargetMol T1962

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

Density: 1.3±0.1 g/cm3
Boiling Point: 794.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.5±3.0 kJ/mol
Flash Point: 434.2±35.7 °C
Index of Refraction: 1.620
Molar Refractivity: 159.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.68
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 15.86
ACD/KOC (pH 7.4): 121.58
Polar Surface Area: 124 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 454.8±3.0 cm3

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