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IRE1α kinase-IN-8

CAT: 0013-GTR19218792-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19218792-01Size:25 mg
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Description
IRE1α kinase-IN-8 is a potent and selective benzoheterocyclecarboxaldehyde inhibitor of IRE1α kinase-endonuclease activity. It is a valuable research tool for investigating the unfolded protein response (UPR) and RIDD in models of endoplasmic reticulum stress-related diseases, applicable in both cellular and animal studies.
CAS Number
1338933-29-1
Field of Research
Cell Biology, Signal Transduction
Smiles
C (=O) C1=C2C (C (C) =C (C (=O) O2) C3=CC=C (C (=O) N4CCN (C) CC4) C=C3) =CC=C1O
Molecular Formula
C23H22N2O5
Molecular Weight
406.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

IRE1|A kinase-IN-8
CAS Number1338933-29-1
PubChem CID54575077
IUPAC Name7-hydroxy-4-methyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2-oxochromene-8-carbaldehyde
Molecular FormulaC23H22N2O5
Molecular Weight406.4
XLogP2.4
Topological Polar Surface Area87.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity719
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2C=O)O)C3=CC=C(C=C3)C(=O)N4CCN(CC4)C
InChI
InChI=1S/C23H22N2O5/c1-14-17-7-8-19(27)18(13-26)21(17)30-23(29)20(14)15-3-5-16(6-4-15)22(28)25-11-9-24(2)10-12-25/h3-8,13,27H,9-12H2,1-2H3
InChIKey
FEJCUYOATFXGBS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of IRE1|A kinase-IN-8
CAS: 1338933-29-1
CID: 54575077
Formula: C23H22N2O5
MW: 406.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.4
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass406.15287181
Monoisotopic Mass406.15287181
Topological Polar Surface Area87.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity719
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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T79062-01IRE1α kinase-IN-8
HY-145419IRE1α kinase-IN-4
HY-18509-01IRE1α kinase-IN-2
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HY-145420IRE1α kinase-IN-5
HY-142659IRE1α kinase-IN-6
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