DMX-5084 - 10mM in DMSO , CAS No.2306178-56-1

CAS: 2306178-56-1 Cat. No.: D422736 Fórmula: C₂₁H₁₉N₃O₃ Peso molecular: 361.39

GRADE & PURITY 10mM in DMSO

Synonyms

4H-​Pyrrolo[2,​3-​d]​pyrimidin-​4-​one,3,​7-​dihydro-​5-​[4-​(2-​methoxyethoxy)​phenyl]​-​7-​phenyl-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Visão geral

Information

DMX-5084 DMX-5804 is a potent, orally active and selective inhibitor of Mitogen-activated protein kinase kinase kinase kinase-4 (MAP4K4) with IC50 of 3 nM for human MAP4K4. DMX-5804 is more potent on human MAP4K4 with pIC50 of 8.55 than MINK1/MAP4K6 and TNIK/MAP4K7 with pIC50 of 8.18 and 7.96, respectively.

Targets

human MAP4K4 (Cell-free assay); human MAP4K4 (Cell-free assay); MINK1/MAP4K6 (Cell-free assay); TNIK/MAP4K7 (Cell-free assay) 8.55(pIC50) ;3 nM; 8.18(pIC50); 7.96(pIC50)

Specifications

Sinónimos

4H-​Pyrrolo[2,​3-​d]​pyrimidin-​4-​one,3,​7-​dihydro-​5-​[4-​(2-​methoxyethoxy)​phenyl]​-​7-​phenyl-

Especificações e pureza

10mM in DMSO

Mecanismos bioquímicos e fisiológicos

DMX-5804 is a potent, orally active and selective inhibitor of Mitogen-activated protein kinase kinase kinase kinase-4 (MAP4K4) with IC50 of 3 nM for human MAP4K4. DMX-5804 is more potent on human MAP4K4 with pIC50 of 8.55 than MINK1/MAP4K6 and TNIK/MAP4K

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

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

Tipo de ação

INHIBITOR

Propriedades do produto

ALogP

3.122

hba_count

4

Contagem HBD

1

Ligação rotativa

6

Nomes e identificadores

Pubchem Sid

528764212

Sorrisos canónicos

COCCOC1=CC=C(C=C1)C2=CN(C3=C2C(=O)NC=N3)C4=CC=CC=C4

IUPAC Name

5-[4-(2-methoxyethoxy)phenyl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

InChIKey

FUSHFOGORKZNNQ-UHFFFAOYSA-N

INCHI

1S/C21H19N3O3/c1-26-11-12-27-17-9-7-15(8-10-17)18-13-24(16-5-3-2-4-6-16)20-19(18)21(25)23-14-22-20/h2-10,13-14H,11-12H2,1H3,(H,22,23,25)

Peso molecular

361.39

Reaxy-Rn

34268902

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34268902&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Phenoxy compounds Phenol ethers Pyrimidones Alkyl aryl ethers Vinylogous amides Heteroaromatic compounds Lactams Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrole - 3-phenylpyrrole - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Phenoxy compound - Phenol ether - Pyrimidone - Alkyl aryl ether - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

Propriedades químicas e físicas

• DMSO (mg/mL) Solubilidade máxima: 72
• DMSO (mM) Solubilidade máxima: 199.230747945433
• Água (mg/mL) Solubilidade máxima: ＜1
• Peso molecular: 361.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 361.143 Da
• Monoisotopic Mass: 361.143 Da
• Topological Polar Surface Area: 64.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 527.000
• 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