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TGFβRI-IN-4

CAT: 0804-HY-146780Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-146780Size:1 Each
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Description
TGFβRI-IN-4 is a highly potent and orally active TGFβ receptor type I (TGFβRI) inhibitor, with IC50s of 44 nM and 42.5 nM for ALK5 and NIH3T3. TGFβRI-IN-4 can suppress tumor growth and tumor weight in tumor xenograft model[1].
CAS Number
2421135-03-5
UNSPSC
12352005
Target
TGF-β Receptor
Type
Reference compound
Related Pathways
TGF-beta/Smad
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/tgfβri-in-4.html
Solubility
10 mM in DMSO
Smiles
CC(O)(C1=CC(NC2=CC(OC3=CN(N=C3C4CC(F)(C4)F)C5CC5)=CC=N2)=CC=N1)C
Molecular Formula
C23H25F2N5O2
Molecular Weight
441.47
References & Citations
[1]Xu G, et al. Synthesis and biological evaluation of 4- (pyridin-4-oxy) -3- (3,3-difluorocyclobutyl) -pyrazole derivatives as novel potent transforming growth factor-β type 1 receptor inhibitors. Eur J Med Chem. 2020;198:112354.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Tgf|ari-IN-4
CAS Number2421135-03-5
PubChem CID162618103
IUPAC Name2-[4-[[4-[1-cyclopropyl-3-(3,3-difluorocyclobutyl)pyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
Molecular FormulaC23H25F2N5O2
Molecular Weight441.5
XLogP2.9
Topological Polar Surface Area85.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity656
SMILES
CC(C)(C1=NC=CC(=C1)NC2=NC=CC(=C2)OC3=CN(N=C3C4CC(C4)(F)F)C5CC5)O
InChI
InChI=1S/C23H25F2N5O2/c1-22(2,31)19-9-15(5-7-26-19)28-20-10-17(6-8-27-20)32-18-13-30(16-3-4-16)29-21(18)14-11-23(24,25)12-14/h5-10,13-14,16,31H,3-4,11-12H2,1-2H3,(H,26,27,28)
InChIKey
MVQOWTPMVHJPMY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tgf|ari-IN-4
CAS: 2421135-03-5
CID: 162618103
Formula: C23H25F2N5O2
MW: 441.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.5
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass441.19763138
Monoisotopic Mass441.19763138
Topological Polar Surface Area85.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity656
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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