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IRAK4-IN-31

CAT: 0804-HY-176197Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-176197Size:1 Each
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Description
IRAK4-IN-31 (Compound II) is a crystalline IRAK4 inhibitor. IRAK4-IN-31 can be used in myelodysplastic syndrome (MDS) research[1].
CAS Number
2967595-44-2
UNSPSC
12352005
Target
IRAK
Related Pathways
Immunology/Inflammation
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Smiles
COC1=CC2=NN(C=C2C=C1C(NC3=CC=CN(C3=O)C4CC4)=O)[C@@H]5CC[C@H](CC5)N(C([C@@H](O)C)=O)C
Molecular Formula
C27H33N5O5
Molecular Weight
507.58
References & Citations
[1]Christopher Sebastian Gerald KNEE, et al. Crystalline irak4 inhibitors. WO2016028092A2. Astrazeneca Ab. 2024-08-09.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IRAK4

Chemical Information

Irak4-IN-31
CAS Number2967595-44-2
PubChem CID169132444
IUPAC NameN-(1-cyclopropyl-2-oxo-3-pyridinyl)-2-[4-[[(2S)-2-hydroxypropanoyl]-methylamino]cyclohexyl]-6-methoxyindazole-5-carboxamide
Molecular FormulaC27H33N5O5
Molecular Weight507.6
XLogP2.1
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity957
SMILES
C[C@@H](C(=O)N(C)C1CCC(CC1)N2C=C3C=C(C(=CC3=N2)OC)C(=O)NC4=CC=CN(C4=O)C5CC5)O
InChI
InChI=1S/C27H33N5O5/c1-16(33)26(35)30(2)18-6-10-20(11-7-18)32-15-17-13-21(24(37-3)14-23(17)29-32)25(34)28-22-5-4-12-31(27(22)36)19-8-9-19/h4-5,12-16,18-20,33H,6-11H2,1-3H3,(H,28,34)/t16-,18?,20?/m0/s1
InChIKey
JVLAKTZEBLZHSJ-VQSBYGRUSA-N
Chemical Structure
2D Structure
2D structure of Irak4-IN-31
CAS: 2967595-44-2
CID: 169132444
Formula: C27H33N5O5
MW: 507.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight507.6
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass507.24816917
Monoisotopic Mass507.24816917
Topological Polar Surface Area117 Ų
Heavy Atom Count37
Formal Charge0
Complexity957
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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