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Kira8

CAT: 1568-C02135-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C02135-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1630086-20-2
Synonyms
Ire-1 inhibitor, AMG-18
Target
IRE1
Applications
ER stress & UPR
Smiles
CC1=C (OC2=C (C=CC=N2) C3=NC (=NC=C3) NC4CCCNC4) C5=C (C=C1) C (=CC=C5) N[S; v6] (=O) (=O) C6=C (Cl) C=CC=C6
Molecular Formula
C31H29ClN6O3S
Additionnal Information
Kira8 (Ire-1 inhibitor, AMG-18) is a mono-selective IRE1α inhibitor that allosterically attenuates IRE1α RNase activity with an IC50 of 5.9 nM.
Storage Conditions
3 years -20°C powder

Chemical Information

Amg-18

structure in first source

CAS Number1630086-20-2
PubChem CID118721244
IUPAC Name2-chloro-N-[6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]benzenesulfonamide
Molecular FormulaC31H29ClN6O3S
Molecular Weight601.1
XLogP5.9
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count42
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
InChI
InChI=1S/C31H29ClN6O3S/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)/t21-/m0/s1
InChIKey
XMWUCMFVDXDRDE-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of Amg-18
CAS: 1630086-20-2
CID: 118721244
Formula: C31H29ClN6O3S
MW: 601.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.1
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass600.1710377
Monoisotopic Mass600.1710377
Topological Polar Surface Area127 Ų
Heavy Atom Count42
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 Count1
Compound Is CanonicalizedYes

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