ChemSpider 2D Image | THZ1 | C31H28ClN7O2

THZ1

  • Molecular FormulaC31H28ClN7O2
  • Average mass566.053 Da
  • Monoisotopic mass565.199280 Da
  • ChemSpider ID32738717

  • Double-bond stereo - Double-bond stereo

More details:

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

1604810-83-4 [RN]
Benzamide, N-[3-[[5-chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino]phenyl]-4-[[(2E)-4-(dimethylamino)-1-oxo-2-buten-1-yl]amino]- [ACD/Index Name]
N-(3-{[5-Chlor-4-(1H-indol-3-yl)-2-pyrimidinyl]amino}phenyl)-4-{[(2E)-4-(dimethylamino)-2-butenoyl]amino}benzamid [German] [ACD/IUPAC Name]
N-(3-{[5-Chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino}phenyl)-4-{[(2E)-4-(dimethylamino)-2-butenoyl]amino}benzamide [ACD/IUPAC Name]
N-(3-{[5-Chloro-4-(1H-indol-3-yl)-2-pyrimidinyl]amino}phényl)-4-{[(2E)-4-(diméthylamino)-2-butenoyl]amino}benzamide [French] [ACD/IUPAC Name]
THZ1
(E)-N-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)-4-(4-(dimethylamino)but-2-enamido)benzamide
1604810-83-4 (free base)
CDK7
CDK7 inhibitor
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      CDK MedChem Express HY-80013
      Cell Cycle/DNA Damage MedChem Express HY-80013
      Cell Cycle/DNA Damage; MedChem Express HY-80013
      THZ1 is a novel selective and potent covalent CDK7 inhibitor with IC50(binding affinity) of 3.2 nM; inhibits Jurkat cell's proliferation with IC50 of 50 nM. MedChem Express
      THZ1 is a novel selective and potent covalent CDK7 inhibitor with IC50(binding affinity) of 3.2 nM; inhibits Jurkat cell's proliferation with IC50 of 50 nM.; IC50 value: 3.2 nM (Kd for CDK7)[1]; Target: CDK7 ; THZ1 has the unprecedented ability to target a remotecysteine residue located outside of the canonical kinase domain, providing an unanticipated means of achieving selectivity for CDK7.; Cancer cell-line profiling indicates that a subset of cancer cell lines,; including human T-cell acute lymphoblastic leukaemia (T-ALL), have exceptional sensitivity to THZ1. MedChem Express HY-80013
      THZ1 is a novel selective and potent covalent CDK7 inhibitor with IC50(binding affinity) of 3.2 nM; inhibits Jurkat cell's proliferation with IC50 of 50 nM.;IC50 value: 3.2 nM (Kd for CDK7)[1];Target: CDK7 ;THZ1 has the unprecedented ability to target a remotecysteine residue located outside of the canonical kinase domain, providing an unanticipated means of achieving selectivity for CDK7.Cancer cell-line profiling indicates that a subset of cancer cell lines,;Including human T-cell acute lymphoblastic leukaemia (T-ALL), have exceptional sensitivity to THZ1. Genome-wide analysis in Jurkat T-ALL cells shows thatTHZ1 disproportionally affects transcription of RUNX1 and suggests that sensitivity to THZ1 may be due to vulnerability conferred by the RUNX1 super-enhancer and the key role of RUNX1 in the core transcriptional regulatory circuitry of these tumour cells.Pharmacological modulation of CDK7 kinase activity may thus provide an approach toidentify and treat tumour types that MedChem Express HY-80013

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 164.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 7.04
ACD/KOC (pH 5.5): 27.95
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 357.22
ACD/KOC (pH 7.4): 1417.96
Polar Surface Area: 115 Å2
Polarizability: 65.3±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 410.4±3.0 cm3

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