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Merck
CN

SML2098

KINK-1 hydrochloride

≥98% (HPLC)

别名:

7-[2-(Cyclopropylmethoxy)-6-hydroxyphenyl]-1,4-dihydro-5-(3S)-3-piperidinyl-2H-pyrido[2,3-d][1,3]oxazin-2-one hydrochloride, 7-[2-(Cyclopropylmethoxy)-6-hydroxyphenyl]-5-[(3S)-3-piperidinyl]-1,4-dihydro-2H-pyrido[2,3-d][1,3]oxazin-2-one hydrochloride, Bay 65-1942, CmpdA, Compound A, Kinase Inhibitor of NF-ΚB-1

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关于此项目

经验公式（希尔记法）:
C22H25N3O4 · HCl
化学文摘社编号:
600734-06-3
分子量:
431.91
UNSPSC Code:
12352200
NACRES:
NA.77
MDL number:
MFCD11040976

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产品名称

KINK-1 hydrochloride, ≥98% (HPLC)

InChI

1S/C22H25N3O4.ClH/c26-18-4-1-5-19(28-11-13-6-7-13)20(18)17-9-15(14-3-2-8-23-10-14)16-12-29-22(27)25-21(16)24-17;/h1,4-5,9,13-14,23,26H,2-3,6-8,10-12H2,(H,24,25,27);1H/t14-;/m1./s1

SMILES string

OC1=CC=CC(OCC2CC2)=C1C3=NC(NC(OC4)=O)=C4C([C@@H]5CCCNC5)=C3.Cl

InChI key

XZTOAEZYOFWVHB-PFEQFJNWSA-N

assay

≥98% (HPLC)

form

powder

optical activity

[α]/D -19 to -24°, c = 0.2 in DMF

storage condition

desiccated

color

white to beige

solubility

DMSO: 2 mg/mL, clear

storage temp.

−20°C

相关类别

Biochem/physiol Actions

KINK-1 (Kinase Inhibitor of NF-ΚB-1; Bay 65-1942; CmpdA; Compound A) is an ATP-competitive, IKKβ-selective IΚB kinase (IKK) inhibitor (Ki against ATP = 2 nM/IKKβ and 135 nM/IKKα) that potently inhibits IKKβ-catalyzed GST-IΚBα(1–54) phosphorylation (IC50 = 4 nM, 200 nM ATP) without affecting (IC50 >10μM) IKK3 or 27 other kinases, lipases, phosphatases, caspases, and MMPs. KINK-1 effectively inhibits NF-ΚB activation and cytokines production in various human and murine cultures (IC50 from 18 to 502 nM) and is efficacious against LPS-induced plasma TNF-α production in mice and rats in vivo (EC50 = 9.1 and 6.6 mg/kg p.o., repectively) with good pharmacokinetic profile and oral availability. KINK-1 is also shown to effectively inhibit OVA-induced lung inflammation in a rat model of asthma (ED50 <0.3 mg/kg p.o.) without adverse effects to the animals.
Orally active, potent, ATP-competitive, IKKβ (IKK2)-selective inhibitor with anti-inflammatory and anti-cancer efficacy in vivo.

存储类别

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

历史批次信息供参考:

分析证书(COA)

Lot/Batch Number
0000045035
0000045036
0000036519

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Margarete Schön et al.
Journal of the National Cancer Institute, 100(12), 862-875 (2008-06-12)
Increasing the efficacy of chemotherapeutics by reducing chemoresistance may be a useful strategy in cancer therapy. Constitutive activation of nuclear factor-kappa B (NF-kappaB) is a hallmark of various cancers, including melanoma, which is almost universally resistant to chemotherapy. NF-kappaB is
Karl Ziegelbauer et al.
British journal of pharmacology, 145(2), 178-192 (2005-03-09)
1 Pulmonary inflammatory diseases such as asthma are characterized by chronic, cell-mediated inflammation of the bronchial mucosa. 2 Recruitment and activation of inflammatory cells is orchestrated by a variety of mediators such as cytokines, chemokines, or adhesion molecules, the expression
Eyra Marien et al.
Oncotarget, 7(11), 12582-12597 (2016-02-11)
Lung cancer is the leading cause of cancer death. Beyond first line treatment, few therapeutic options are available, particularly for squamous cell carcinoma (SCC). Here, we have explored the phospholipidomes of 30 human SCCs and found that they almost invariably
Yanting Zhang et al.
Molecular cancer therapeutics, 15(7), 1504-1514 (2016-05-20)
NF-κB plays an important role in many types of cancer, including prostate cancer, but the role of the upstream kinase of NF-κB, IKKβ, in prostate cancer has neither been fully documented nor are there any effective IKKβ inhibitors used in
Kenneth A Fowler et al.
Biology of blood and marrow transplantation : journal of the American Society for Blood and Marrow Transplantation, 23(4), 569-580 (2017-02-06)
Idiopathic pneumonia syndrome (IPS) is a noninfectious inflammatory disorder of the lungs that occurs most often after fully myeloablative allogeneic hematopoietic stem cell transplantation (HSCT). IPS can be severe and is associated with high 1-year mortality rates despite existing therapies.
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