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IRE1α kinase-IN-9

CAT: 0013-GTR19218790-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218790-01Size:25 mg
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Description
IRE1α kinase-IN-9 (compound 2) is a potent and selective IRE1α inhibitor with sub-100 nM IC50. It is a valuable chemical probe for investigating the unfolded protein response (UPR) and RIDD pathway in cellular and animal models of related diseases.
CAS Number
1338933-30-4
Field of Research
Cell Biology, Signal Transduction
Smiles
CC=1C=2C (=C (C=O) C (O) =CC2) OC (=O) C1C3=CC=C (C (NCCN4CCOCC4) =O) C=C3
Molecular Formula
C24H24N2O6
Molecular Weight
436.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

IRE1|A kinase-IN-9
CAS Number1338933-30-4
PubChem CID54575078
IUPAC Name4-(8-formyl-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-morpholin-4-ylethyl)benzamide
Molecular FormulaC24H24N2O6
Molecular Weight436.5
XLogP2.1
Topological Polar Surface Area105
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity739
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C=O)O)C3=CC=C(C=C3)C(=O)NCCN4CCOCC4
InChI
InChI=1S/C24H24N2O6/c1-15-18-6-7-20(28)19(14-27)22(18)32-24(30)21(15)16-2-4-17(5-3-16)23(29)25-8-9-26-10-12-31-13-11-26/h2-7,14,28H,8-13H2,1H3,(H,25,29)
InChIKey
NQUKAQJMGQBCMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of IRE1|A kinase-IN-9
CAS: 1338933-30-4
CID: 54575078
Formula: C24H24N2O6
MW: 436.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight436.5
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass436.16343649
Monoisotopic Mass436.16343649
Topological Polar Surface Area105 Ų
Heavy Atom Count32
Formal Charge0
Complexity739
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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HY-153475IRE1α kinase-IN-9
HY-18509-01IRE1α kinase-IN-2
HY-136735-01IRE1α kinase-IN-1
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HY-142659IRE1α kinase-IN-6
HY-145420IRE1α kinase-IN-5
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