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IRAK4-IN-20

CAT: 0931-T62714-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T62714-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1931994-80-7
Target
IRAK
Related Pathways
Immunology/Inflammation, NF-κB
Purity
0.9809
Bioactivity
IRAK4-IN-20 is a potent and orally active IRAK4 inhibitor (IC50:3.55 nM) . IRAK4-IN-20, which has anti-inflammatory, antitumor and anticancer effects, is often used to treat acute respiratory distress syndrome (ARDS) .
Smiles
C(C)(C)(O)C1=CC=2C(C=C1NC(=O)C=3N=C(C(F)(F)F)C=CC3)=CN(CCC(C)(C)O)N2
Molecular Formula
C22H25F3N4O3
Molecular Weight
450.45
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Irak4-IN-20
CAS Number1931994-80-7
PubChem CID121364971
IUPAC NameN-[2-(3-hydroxy-3-methylbutyl)-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
Molecular FormulaC22H25F3N4O3
Molecular Weight450.5
XLogP3.1
Topological Polar Surface Area100
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity673
SMILES
CC(C)(CCN1C=C2C=C(C(=CC2=N1)C(C)(C)O)NC(=O)C3=NC(=CC=C3)C(F)(F)F)O
InChI
InChI=1S/C22H25F3N4O3/c1-20(2,31)8-9-29-12-13-10-17(14(21(3,4)32)11-16(13)28-29)27-19(30)15-6-5-7-18(26-15)22(23,24)25/h5-7,10-12,31-32H,8-9H2,1-4H3,(H,27,30)
InChIKey
NWFPCWIBSBZRGV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Irak4-IN-20
CAS: 1931994-80-7
CID: 121364971
Formula: C22H25F3N4O3
MW: 450.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.5
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass450.18787516
Monoisotopic Mass450.18787516
Topological Polar Surface Area100 Ų
Heavy Atom Count32
Formal Charge0
Complexity673
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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