ME-401 - ≥98% , CAS No.1595129-71-7

CAS: 1595129-71-7 Cat. No.: M414266 Fórmula: C₃₁H₄₀N₈O₃S Peso molecular: 604.77

GRADE & PURITY ≥98%

Synonyms

PWT-143 | P110δ-IN-11,​3,​5-​Triazin-​2-​amine,N-​[1,​1-​dimethyl-​2-​[2-​(1-​methyl-​4-​piperidinyl)​phenyl]​ethyl]​-​4-​[2-​(methylsulfonyl)​-​1H-​benzimidazol-​1-​yl]​-​6-​(4-​morpholinyl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

ME-401 (PWT-143, P110δ-IN-1) is an oral, potent and selective inhibitor ofPhosphatidylinositol 3-Kinase (PI3K) P110δwith IC50 of 0.6 nM in cellular assay.

Targets

P110δ (Cell-free assay) 0.6 nM

In vivo

ME-401 is an oral, once-daily, selective PI3Kδ inhibitor with an optimized pharmacologic profile that is in clinical development for the treatment of B-cell malignancies. ME-401 can be orally absorbed, distribute to target tissues, enter and accumulate in target cells, and bind to the target with high affinity to exert its mechanism of action.

Specifications

Sinónimos

PWT-143 | P110δ-IN-11,​3,​5-​Triazin-​2-​amine,N-​[1,​1-​dimethyl-​2-​[2-​(1-​methyl-​4-​piperidinyl)​phenyl]​ethyl]​-​4-​[2-​(methylsulfonyl)​-​1H-​benzimidazol-​1-​yl]​-​6-​(4-​morpholinyl)​-

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

ME-401 (PWT-143, P110δ-IN-1) is an oral, potent and selective inhibitor of Phosphatidylinositol 3-Kinase (PI3K) P110δ with IC50 of 0.6 nM in cellular assay.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Propiedades del producto

• ALogP: 5.711
• hba_count: 7
• Recuento HBD: 1
• Enlace rotable: 8

Nombres e identificadores

• Pubchem Sid: 504772333
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772333
• Sonrisas canónicas: CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5S(=O)(=O)C
• IUPAC Name: N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-4-(2-methylsulfonylbenzimidazol-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
• InChIKey: PGTXVGREXBMCCY-UHFFFAOYSA-N
• INCHI: 1S/C31H40N8O3S/c1-31(2,21-23-9-5-6-10-24(23)22-13-15-37(3)16-14-22)36-27-33-28(38-17-19-42-20-18-38)35-29(34-27)39-26-12-8-7-11-25(26)32-30(39)43(4,40)41/h5-12,22H,13-21H2,1-4H3,(H,33,34,35,36)
• Isómeros SMILES: CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5S(=O)(=O)C
• Peso molecular: 604.77
• Reaxy-Rn: 27665497
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27665497&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Sulfinylbenzimidazoles Amphetamines and derivatives Phenylpropanes 1,3,5-triazine-2,4-diamines Dialkylarylamines Aralkylamines 1,3,5-triazines N-substituted imidazoles Morpholines Sulfones Heteroaromatic compounds Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Sulfinylbenzimidazole - Amphetamine or derivatives - Benzimidazole - Phenylpropane - 2,4-diamine-s-triazine - Dialkylarylamine - Aminotriazine - Aralkylamine - Amino-1,3,5-triazine - Morpholine - N-substituted imidazole - Monocyclic benzene moiety - Oxazinane - Triazine - Benzenoid - 1,3,5-triazine - Heteroaromatic compound - Imidazole - Sulfone - Sulfonyl - Azole - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Dialkyl ether - Ether - Hydrocarbon derivative - Organonitrogen compound - Amine - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

Propiedades químicas y físicas

• Solubilidad: DMSO: 20.83 mg/mL (34.44 mM); H2O: < 0.1 mg/mL (insoluble)
• DMSO (mg/ml) Solubilidad máxima: 20
• DMSO (mM) Solubilidad máxima: 33.0704234667725
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 604.800 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 604.294 Da
• Monoisotopic Mass: 604.294 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 1010.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

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 1595129-71-7, the molecular formula is C31H40N8O3S, and the molecular weight is 604.77 g/mol. InChIKey PGTXVGREXBMCCY-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.