CD38 inhibitor 1 - ≥98%(HPLC) , CAS No.1700637-55-3

CAS: 1700637-55-3 Cat. No.: C287543 分子式: C₂₂H₂₇N₃O₃S 分子量: 413.54

GRADE & PURITY ≥98%(HPLC)

Synonyms

SY325926 | BCP31569 | 4-[[trans-4-(2-Methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(5-thiazolyl)-2(1H)-quinolinone | compound 78c | E85684 | 5,12-NAPHTHACENEDIONE, 8-ACETYL-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-1,6

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

product description：

A cell-permeable, orally bioavailable, non-toxic thiazolyl-quinolinone derived compound that acts as a potent, selective and reversible inhibitor of CD38 (IC50 = 7.3 & 1.9 nM for human & mouse CD38, respectively; Ki = 0.3 nM for human wt-CD38). Shown to bind to the catalytic active site. Displays attractive PK properties in mice (p.o. 30 mg/kg: t1/2 = 3.5 h, Cmax = 10.8 µg/ml; i.v. 2 mg/kg: t1/2 = 5.3 h, Cmax = 2.98 µg/ml, Cl = 21 ml/min/kg, Vdss = 1.3 L/kg). Rapidly elevates NAD levels by several folds in both liver and gastrocnemius tissue in a diet induced obese mouse (30 mg/kg, p.o.).

Specifications

同義語

SY325926 | BCP31569 | 4-[[trans-4-(2-Methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(5-thiazolyl)-2(1H)-quinolinone | compound 78c | E85684 | 5,12-NAPHTHACENEDIONE, 8-ACETYL-10-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-7,8,9,10-TETRAHYDRO-1,6

仕様と純度

≥98%(HPLC)

生化学的・生理学的メカニズム

Potent CD38 (ADP ribosyl cyclase/hydrolase) inhibitor (IC50values are 1.9 and 7.3 nM at mouse and human CD38, respectively). Catalyzes breakdown of NAD to nicotinamide and ADPR, and hydrolyzes NAADP to adenosine-5'-O-diphosphoribose phosphate. Elevates NA

保管条件

Protected from light,Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%(HPLC)

名前と識別子

• パブケム・シド: 504772887
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772887
• カノニカル・スマイル: CN1C2=C(C=C(C=C2)C3=CN=CS3)C(=CC1=O)NC4CCC(CC4)OCCOC
• IUPAC Name: 4-[[4-(2-methoxyethoxy)cyclohexyl]amino]-1-methyl-6-(1,3-thiazol-5-yl)quinolin-2-one
• InChIKey: VJQALSOBHVEJQM-UHFFFAOYSA-N
• INCHI: 1S/C22H27N3O3S/c1-25-20-8-3-15(21-13-23-14-29-21)11-18(20)19(12-22(25)26)24-16-4-6-17(7-5-16)28-10-9-27-2/h3,8,11-14,16-17,24H,4-7,9-10H2,1-2H3
• 異性体SMILES: CN1C2=C(C=C(C=C2)C3=CN=CS3)C(=CC1=O)NC4CCC(CC4)OCCOC
• 分子量: 413.54
• Reaxy-Rn: 37159747
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37159747&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: 4-aminoquinolines Hydroquinolines Secondary alkylarylamines Pyridinones Cyclohexylamines Aminopyridines and derivatives Benzenoids Vinylogous amides Thiazoles Heteroaromatic compounds Lactams Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Dihydroquinolone - Aminoquinoline - Dihydroquinoline - Secondary aliphatic/aromatic amine - Pyridinone - Cyclohexylamine - Aminopyridine - Benzenoid - Pyridine - Heteroaromatic compound - Vinylogous amide - Thiazole - Azole - Lactam - Azacycle - Secondary amine - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

CD38 Tclin Lymphocyte differentiation antigen CD38 (364 Activities)

Discover Target: CD38

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDCK (10148 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solvent:DMSO, Max Conc. mg/mL: 41.35, Max Conc. mM: 100
• 感度: Light sensitive
• 分子量: 413.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 413.177 Da
• Monoisotopic Mass: 413.177 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 594.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Yang Guo, Yi-Hong Bao, Yang-Yang Chai.  (2018)  Preparation of microcapsule antioxidative wall materials of pine nut oil by the Maillard reaction.  JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE,  99  (6): (2793-2801).  [PMID:30430591] [10.1002/jsfa.9488]

2. Zhan Gao, Lei Zhu, Xinyao Zou, Chunpeng Liu, Bo Tian, Zhen Huang.  (2018)  Soot reduction effects of dibutyl ether (DBE) addition to a biodiesel surrogate in laminar coflow diffusion flames.  PROCEEDINGS OF THE COMBUSTION INSTITUTE,      [PMID:] [10.1016/j.proci.2018.05.083]

3. Kang-Ke Liu, Hao-Ran Liu, Li Wen, Zhou Xu, Li Ding, Yun-Hui Cheng, Mao-Long Chen.  (2024)  Enhancing storage stability of pea peptides through encapsulation in maltodextrin and gum tragacanth via monitoring scavenge ability to free radicals.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38992543] [10.1016/j.ijbiomac.2024.133736]

よくある質問

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1700637-55-3, the molecular formula is C22H27N3O3S, and the molecular weight is 413.54 g/mol. InChIKey VJQALSOBHVEJQM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.