MAK683 - Moligand™, ≥97% , Allosteric modulator of embryonic ectoderm development, CAS No.1951408-58-4, Allosteric modulator of embryonic ectoderm development

CAS: 1951408-58-4 Cat. No.: M414309 Formula: C₂₀H₁₇FN₆O Molecular Weight: 376.39

GRADE & PURITY Moligand™, ≥97%

Synonyms

A16922 | 1951408-58-4 | D93894 | BDBM291687 | EED inhibitor-1 | UNII-4K446Z8N51 | 4K446Z8N51 | N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine | AC-30344 | MAK683 | MAK-683 | example 2 [W

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

MAK683 MAK683 (EED inhibitor-1, example 2) is an inhibitor of embryonic ectoderm development (EED) . MAK683 exhibits IC50 of 59 nM, 89 nM and 26 nM in EED Alphascreen binding, LC-MS and ELISA assay, respectively.

Targets

EED (ELISA assay); EED (EED Alphascreen binding assay); EED (LC-MS assay) 26 nM; 59 nM; 89 nM

In vitro

MAK-683 binds to EED and disrupts the PRC2 complex. Cell viability is not significantly affected and the levels of H3K27me3 are decreased. A significant increase in the percentage of mature PCs after MAK-683 treatment in association with a higher CD38 expression is also identified.

Cell Research(from reference)

Cell lines：MBCs 

Concentrations：2\u2009µM 

Incubation Time：4 days, 3 days 

Specifications

Synonyms

A16922 | 1951408-58-4 | D93894 | BDBM291687 | EED inhibitor-1 | UNII-4K446Z8N51 | 4K446Z8N51 | N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine | AC-30344 | MAK683 | MAK-683 | example 2 [W

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

MAK683 (EED inhibitor-1, example 2) is an inhibitor of embryonic ectoderm development (EED). MAK683 exhibits IC50 of 59 nM, 89 nM and 26 nM in EED Alphascreen binding, LC-MS and ELISA assay, respectively.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of embryonic ectoderm development

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528765417
• Canonical Smiles: CC1=C(C=CC=N1)C2=CN=C(N3C2=NN=C3)NCC4=C(C=CC5=C4CCO5)F
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
• INCHI: 1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24)
• Isomeric SMILES: CC1=C(C=CC=N1)C2=CN=C(N3C2=NN=C3)NCC4=C(C=CC5=C4CCO5)F
• Molecular Weight: 376.39
• Reaxy-Rn: 29638317
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29638317&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazolopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazolopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyrimidines
• Alternative Parents: Coumarans Secondary alkylarylamines Methylpyridines Aminopyrimidines and derivatives Alkyl aryl ethers Benzenoids Aryl fluorides Triazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Triazolopyrimidine - Methylpyridine - Secondary aliphatic/aromatic amine - Aminopyrimidine - Alkyl aryl ether - Benzenoid - Pyrimidine - Pyridine - Aryl halide - Aryl fluoride - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Oxacycle - Azacycle - Secondary amine - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Associated Targets(Human)

EED Tchem Polycomb protein EED (4 Activities)

Discover Target: EED

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC18A2 Tclin Synaptic vesicular amine transporter (118 Activities)

Discover Target: SLC18A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A5 Tclin Cytochrome P450 3A5 (525 Activities)

Discover Target: CYP3A5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EED Tchem Polycomb protein EED (645 Activities)

Discover Target: EED

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Pde4d Phosphodiesterase 4D (4 Activities)

Discover Target: Pde4d

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NIH3T3 (5395 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CT26 (928 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 12.5 mg/mL (33.21 mM); Water: Insoluble; Ethanol: Insoluble
• Molecular Weight: 376.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 376.145 Da
• Monoisotopic Mass: 376.145 Da
• Topological Polar Surface Area: 77.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 541.000
• 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