ME-401 - 10mM in DMSO , CAS No.1595129-71-7

CAS: 1595129-71-7 Cat. No.: M421909 Fórmula: C₃₁H₄₀N₈O₃S Peso molecular: 604.77

CALIDAD & PUREZA 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

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.

Especificaciones

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

10mM in DMSO

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 -80°C

Enviado en

Dry ice packs + Cold packs

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

Tipo de acción

INHIBITOR

Propiedades del producto

ALogP

5.711

hba_count

7

Recuento HBD

1

Enlace rotable

8

Nombres e identificadores

Pubchem Sid

528765443

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

• 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