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TGFβRI-IN-3

CAT: 1568-C02075-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C02075-01Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2763602-67-9
SKU
C02075-5mg
Target
TGF-beta/Smad
Applications
TGF-beta/Smad
Smiles
CC1=CC=CC (=C1) C2=CC (=CC=N2) NC3=CC=NC4=C3C=CC (=C4) C5=CC=C (C=C5) [S; v6] (C) (=O) =O
Additionnal Information
TGFβRI-IN-3 represents a highly selective TGFβR1 inhibitor that has potential applications in immuno-oncology, inhibits TGFβR1 at an IC50 of 0.79 nM with 2000-fold selectivity against MAP4K4.
Storage Conditions
3 years -20°C powder

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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