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Kira8 Hydrochloride

CAT: 0931-T11762Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T11762Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2250019-92-0
Target
Adenosine Receptor, IRE1
Related Pathways
Neuroscience, GPCR/G Protein, Cell Cycle/Checkpoint
Bioactivity
Kira8 Hydrochloride is a mono-selective IRE1α inhibitor that allosterically attenuates IRE1α RNase activity with an IC50 of 5.9 nM.
Smiles
Cl.Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
Molecular Formula
C31H30Cl2N6O3S
Molecular Weight
637.58
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AMG-18 Hydrochloride
CAS Number2250019-92-0
PubChem CID134160238
IUPAC Name2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide;hydrochloride
Molecular FormulaC31H30Cl2N6O3S
Molecular Weight637.6
Topological Polar Surface Area127
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity971
SMILES
CC1=C(C2=C(C=C1)C(=CC=C2)NS(=O)(=O)C3=CC=CC=C3Cl)OC4=C(C=CC=N4)C5=NC(=NC=C5)N[C@H]6CCCNC6.Cl
InChI
InChI=1S/C31H29ClN6O3S.ClH/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21;/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37);1H/t21-;/m0./s1
InChIKey
CNWIPRHGMZTPSB-BOXHHOBZSA-N
Chemical Structure
2D Structure
2D structure of AMG-18 Hydrochloride
CAS: 2250019-92-0
CID: 134160238
Formula: C31H30Cl2N6O3S
MW: 637.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight637.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass636.1477154
Monoisotopic Mass636.1477154
Topological Polar Surface Area127 Ų
Heavy Atom Count43
Formal Charge0
Complexity971
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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