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

CAS: 1700637-55-3 Cat. No.: C287543 Fórmula: C₂₂H₂₇N₃O₃S Peso molecular: 413.54

GRAU & PUREZA ≥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

Visão geral

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.).

Especificações

Sinónimos

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

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

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

Condições de armazenamento de armazenamento

Protected from light,Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%(HPLC)

Nomes e identificadores

Pubchem Sid

504772887

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772887

Sorrisos canónicos

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

SMILES isoméricas

CN1C2=C(C=C(C=C2)C3=CN=CS3)C(=CC1=O)NC4CCC(CC4)OCCOC

Peso molecular

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
    • Classe Quinolines and derivatives
      • Subclass Quinolones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Alvos associados (não humanos)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 41.35, Max Conc. mM: 100
• Sensibilidade: Light sensitive
• Peso molecular: 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

Perguntas frequentes

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.