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(E) -KN-93 (phosphate)

CAT: 0804-HY-110140-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-110140-01Size:5 mg
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Description
(E) -KN-93 phosphate is an inhibitor for Ca2+/calmodulin-dependent protein kinase II (CaMK II) with IC50 of 9 μM and 3 μM, for CaMKIIδ monomer and CaMKIIδ dodecamer. (E) -KN-93 phosphate binds competitively with Ca2+/CaM, and disrupts their interaction with CaMK II, and thus inhibits the CaMK II activation[1].
CAS Number
1188890-41-6
UNSPSC
12352005
Hazard Statement
H314
Target
CaMK
Type
Reference compound
Related Pathways
Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/e-kn-93-phosphate.html
Purity
99.85
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=P(O)(O)O.O=S(N(C1=C(C=CC=C1)CN(C)C/C=C/C2=CC=C(C=C2)Cl)CCO)(C3=CC=C(C=C3)OC)=O
Molecular Formula
C26H32ClN2O8PS
Molecular Weight
599.03
Precautions
H314
References & Citations
[1]Wong MH, et al., The KN-93 Molecule Inhibits Calcium/Calmodulin-Dependent Protein Kinase II (CaMKII) Activity by Binding to Ca2+/CaM. J Mol Biol. 2019 Mar 29;431 (7) :1440-1459.
Shipping Conditions
Room Temperature
Storage Conditions
RT, stored under nitrogen
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CaMK II

Chemical Information

KN-93 Phosphate
CAS Number1188890-41-6
PubChem CID16760530
IUPAC NameN-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide;phosphoric acid
Molecular FormulaC26H32ClN2O8PS
Molecular Weight599.0
Topological Polar Surface Area156
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count39
Formal Charge0
Complexity763
SMILES
CN(C/C=C/C1=CC=C(C=C1)Cl)CC2=CC=CC=C2N(CCO)S(=O)(=O)C3=CC=C(C=C3)OC.OP(=O)(O)O
InChI
InChI=1S/C26H29ClN2O4S.H3O4P/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25;1-5(2,3)4/h3-16,30H,17-20H2,1-2H3;(H3,1,2,3,4)/b6-5+;
InChIKey
NNKJTPOXLIILMB-IPZCTEOASA-N
Chemical Structure
2D Structure
2D structure of KN-93 Phosphate
CAS: 1188890-41-6
CID: 16760530
Formula: C26H32ClN2O8PS
MW: 599.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight599.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass598.1305518
Monoisotopic Mass598.1305518
Topological Polar Surface Area156 Ų
Heavy Atom Count39
Formal Charge0
Complexity763
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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