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IKK 16 (hydrochloride)

CAT: 0804-HY-13687A-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-13687A-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
IKK 16 hydrochloride is an orally active IKK inhibitor. IKK 16 hydrochloride shows IC50s of 40 nM, 70 nM, 200 nM, and 50 nM for IKK2, IKK complex, IKK1, and LRRK 2, respectively. IKK 16 hydrochloride is also a pan-PKD inhibitor, inhibiting PKD1, PKD2, and PKD3 with IC50s of 153.9, 115, and 99.7 nM, respectively. IKK 16 hydrochloride is also an ABCB1 inhibitor, interfering with the binding of ABCB1 to its substrates. IKK 16 hydrochloride protects against LPS -induced multiple organ dysfunction by reducing the acute inflammatory response induced by endotoxin exposure. IKK 16 hydrochloride can restore renal function and alleviate fibrosis in acute kidney injury. IKK 16 hydrochloride attenuates cardiac dysfunction associated with polymicrobial sepsis in mice with type 2 diabetes mellitus (T2DM) by inhibiting the NF-κB pathway[1][2][3][4][5][6][7].
CAS Number
1186195-62-9
UNSPSC
12352005
Hazard Statement
H315, H319, H320
Target
IKK; Interleukin Related; LRRK2; NF-κB; P-glycoprotein; PKD; TNF Receptor
Type
Reference compound
Related Pathways
Apoptosis; Autophagy; Immunology/Inflammation; Membrane Transporter/Ion Channel; NF-κB
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/ikk-16-hydrochloride.html
Purity
99.95
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=C(NC2=NC=CC(C3=CC4=CC=CC=C4S3)=N2)C=C1)N5CCC(N6CCCC6)CC5.[H]Cl
Molecular Formula
C28H30ClN5OS
Molecular Weight
520.09
Precautions
H315, H319, H320
References & Citations
[1]Amaro-Leal Â, et al. Therapeutic effects of IkB kinase inhibitor during systemic inflammation. Int Immunopharmacol. 2020 Jul;84:106509. |[2]Johnson FL, et al. Inhibition of IκB Kinase at 24 Hours After Acute Kidney Injury Improves Recovery of Renal Function and Attenuates Fibrosis. J Am Heart Assoc. 2017 Jul 3;6 (7) :e005092. |[3]Waelchli R, et al. Design and preparation of 2-benzamido-pyrimidines as inhibitors of IKK. Bioorg Med Chem Lett. 2006 Jan 1;16 (1) :108-12. |[4]Hermanson SB, Carlson CB, Riddle SM, Zhao J, Vogel KW, Nichols RJ, Bi K. Screening for novel LRRK2 inhibitors using a high-throughput TR-FRET cellular assay for LRRK2 Ser935 phosphorylation. PLoS One. 2012;7 (8) :e43580. |[5]SURA AL ZOUBI, et al. Inhibition of NF-κB Pathway with IKK-16 or Linagliptin Attenuates the Cardiac Dysfunction Associated with Polymicrobial Sepsis in Mice with Preexisting Type 2 Diabetes Mellitus (T2DM) . Diabetes 1 July 2018; 67 (Supplement_1) : 483–P.|[6]Tandon M, et al. New pyrazolopyrimidine inhibitors of protein kinase d as potent anticancer agents for prostate cancer cells. PLoS One. 2013 Sep 23;8 (9) :e75601.|[7]Ansbro MR, et al. Screening compounds with a novel high-throughput ABCB1-mediated efflux assay identifies drugs with known therapeutic targets at risk for multidrug resistance interference. PLoS One. 2013 Apr 10;8 (4) :e60334.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
IKK; IKK-α; IKK-β; PKD1; PKD2; PKD3

Chemical Information

IKK 16 hydrochloride
CAS Number1186195-62-9
PubChem CID56972179
IUPAC Name[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride
Molecular FormulaC28H30ClN5OS
Molecular Weight520.1
Topological Polar Surface Area89.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity701
SMILES
C1CCN(C1)C2CCN(CC2)C(=O)C3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC6=CC=CC=C6S5.Cl
InChI
InChI=1S/C28H29N5OS.ClH/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26;/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31);1H
InChIKey
XFVDIVQCZWDBCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of IKK 16 hydrochloride
CAS: 1186195-62-9
CID: 56972179
Formula: C28H30ClN5OS
MW: 520.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass519.1859595
Monoisotopic Mass519.1859595
Topological Polar Surface Area89.6 Ų
Heavy Atom Count36
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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