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TGFβRI-IN-3

CAT: 0804-HY-132290-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-132290-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
TGFβRI-IN-3 inhibits TGFβR1 at an IC50 of 0.79 nM with 2000-fold selectivity against MAP4K4. TGFβRI-IN-3 represents a highly selective TGFβR1 inhibitor that has potential applications in immuno-oncology[1].
CAS Number
2763602-67-9
UNSPSC
12352005
Hazard Statement
H302, H315, H319
Target
TGF-β Receptor
Type
Reference compound
Related Pathways
TGF-beta/Smad
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/tgfβri-in-3.html
Purity
98.21
Solubility
DMSO : 50 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
CS(C1=CC=C(C=C1)C2=CC=C3C(NC4=CC=NC(C5=CC(C)=CC=C5)=C4)=CC=NC3=C2)(=O)=O
Molecular Formula
C28H23N3O2S
Molecular Weight
465.57
Precautions
H302, H315, H319
References & Citations
[1]Kharbanda A, et al. Discovery of 4-aminoquinolines as highly selective TGFβR1 inhibitors with an attenuated MAP4K4 profile for potential applications in immuno-oncology [published online ahead of print, 2021 Aug 12]. Eur J Med Chem. 2021;225:113763.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

TGFbetaRI-IN-3
CAS Number2763602-67-9
PubChem CID162640856
IUPAC NameN-[2-(3-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
Molecular FormulaC28H23N3O2S
Molecular Weight465.6
XLogP5.6
Topological Polar Surface Area80.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity760
SMILES
CC1=CC(=CC=C1)C2=NC=CC(=C2)NC3=C4C=CC(=CC4=NC=C3)C5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C28H23N3O2S/c1-19-4-3-5-22(16-19)27-18-23(12-14-29-27)31-26-13-15-30-28-17-21(8-11-25(26)28)20-6-9-24(10-7-20)34(2,32)33/h3-18H,1-2H3,(H,29,30,31)
InChIKey
VYDDFPZEAIUBBH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TGFbetaRI-IN-3
CAS: 2763602-67-9
CID: 162640856
Formula: C28H23N3O2S
MW: 465.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight465.6
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass465.15109816
Monoisotopic Mass465.15109816
Topological Polar Surface Area80.3 Ų
Heavy Atom Count34
Formal Charge0
Complexity760
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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