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ITK inhibitor 6

CAT: 0804-HY-146672Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146672Size:1 Each
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Description
ITK inhibitor 6 (compound 43) is a potent and selective ITK inhibitor with IC50s of 4 nM, 133 nM, 320 nM, 2360 nM, 155 nM for ITK, BTK, JAK3, EGFR, LCK, respectively. ITK inhibitor 6 inhibits phosphorylation of PLCγ1 and ERK1/2. ITK inhibitor 6 shows antiproliferative activities[1].
CAS Number
2404604-06-2
UNSPSC
12352005
Target
Itk
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/itk-inhibitor-6.html
Solubility
10 mM in DMSO
Smiles
C=CC(NCCOC1=C2C=C(NC2=CC(CC3=CC=CC=C3)=C1)C4=NNC5=C4C=CC(C(F)F)=C5)=O
Molecular Formula
C28H24F2N4O2
Molecular Weight
486.51
References & Citations
[1]Wang X, et al. Design, synthesis and structure-activity relationship of indolylindazoles as potent and selective covalent inhibitors of interleukin-2 inducible T-cell kinase (ITK) . Eur J Med Chem. 2020 Feb 1;187:111918.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

ITK inhibitor 6
CAS Number2404604-06-2
PubChem CID156019168
IUPAC NameN-[2-[[6-benzyl-2-[6-(difluoromethyl)-1H-indazol-3-yl]-1H-indol-4-yl]oxy]ethyl]prop-2-enamide
Molecular FormulaC28H24F2N4O2
Molecular Weight486.5
XLogP5.8
Topological Polar Surface Area82.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity749
SMILES
C=CC(=O)NCCOC1=CC(=CC2=C1C=C(N2)C3=NNC4=C3C=CC(=C4)C(F)F)CC5=CC=CC=C5
InChI
InChI=1S/C28H24F2N4O2/c1-2-26(35)31-10-11-36-25-14-18(12-17-6-4-3-5-7-17)13-22-21(25)16-24(32-22)27-20-9-8-19(28(29)30)15-23(20)33-34-27/h2-9,13-16,28,32H,1,10-12H2,(H,31,35)(H,33,34)
InChIKey
DHHJVKCNCRIXRE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ITK inhibitor 6
CAS: 2404604-06-2
CID: 156019168
Formula: C28H24F2N4O2
MW: 486.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.5
XLogP35.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass486.18673235
Monoisotopic Mass486.18673235
Topological Polar Surface Area82.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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