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IRAK4-IN-17

CAT: 0931-T61767-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T61767-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2183503-33-3
Target
Others, NF-κB, IRAK
Related Pathways
NF-κB, Others, Immunology/Inflammation
Bioactivity
IRAK4-IN-17 (Compound 5) is a highly potent IRAK4 inhibitor with an IC50 value of 1.3 nM [1], and it is particularly valuable for research on large B-cell lymphoma (DLBCL) [1].
Smiles
C(NC=1C(C(F)F)=NN(C)C1)(=O)C=2N3C(=NC2)C=CC(N[C@@H]4CCCNC4)=N3
Molecular Formula
C17H20F2N8O
Molecular Weight
390.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Irak4-IN-17
CAS Number2183503-33-3
PubChem CID141505851
IUPAC NameN-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-6-[[(3R)-piperidin-3-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
Molecular FormulaC17H20F2N8O
Molecular Weight390.4
XLogP0.9
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity555
SMILES
CN1C=C(C(=N1)C(F)F)NC(=O)C2=CN=C3N2N=C(C=C3)N[C@@H]4CCCNC4
InChI
InChI=1S/C17H20F2N8O/c1-26-9-11(15(25-26)16(18)19)23-17(28)12-8-21-14-5-4-13(24-27(12)14)22-10-3-2-6-20-7-10/h4-5,8-10,16,20H,2-3,6-7H2,1H3,(H,22,24)(H,23,28)/t10-/m1/s1
InChIKey
UEBUQGYHDQFQRH-SNVBAGLBSA-N
Chemical Structure
2D Structure
2D structure of Irak4-IN-17
CAS: 2183503-33-3
CID: 141505851
Formula: C17H20F2N8O
MW: 390.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP30.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass390.17281362
Monoisotopic Mass390.17281362
Topological Polar Surface Area101 Ų
Heavy Atom Count28
Formal Charge0
Complexity555
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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