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

CAS: 2306178-56-1 Cat. No.: D422736 Molecular Weight: 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

Overview

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

Synonyms

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

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

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

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Product Properties

• ALogP: 3.122
• hba_count: 4
• HBD Count: 1
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: 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)
• Molecular Weight: 361.39
• Reaxy-Rn: 34268902
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=34268902&ln=

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 72
• DMSO(mM) Max Solubility: 199.230747945433
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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