MS1943 - 10mM in DMSO , CAS No.2225938-17-8

CAS: 2225938-17-8 Cat. No.: M422667 Fórmula: C₄₂H₅₄N₈O₃ Peso molecular: 718.93

CALIDAD & PUREZA 10mM in DMSO

Synonyms

6-(6-(4-(2-(2-((3r,5r,7r)-damantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

MS1943 MS1943 is an orally bioavailable EZH2 selective degrader with IC50 of 120 nM.

Targets

EZH2 (Cell-free assay) 120 nM

In vitro

MS1943 is a first-in-class EZH2 selective degrader that effectively reduces EZH2 levels in cells. MS1943 has a profound cytotoxic effect in multiple TNBC cells, while sparing normal cells. MS1943 mediates its cytotoxic effects through ER stress and UPR induction in cells that are dependent for their growth on EZH2.

In vivo

MS1943 is efficacious in vivo and well tolerated in mice at the efficacious dose, suggesting that pharmacologic degradation of EZH2 can be advantageous for treating the cancers that are dependent on EZH2.

Cell Research(from reference)

Cell lines：MDA-MB-468 cells, HCC70 cells, BT549, HCC70 and MDA-MB-231 TNBC cells, KARPAS-422 and SUDHL8 lymphoma cells and PNT2 non-cancerous prostate cells 

Concentrations：5 μM, 4 μM 

Incubation Time：24 h, 6 h 

Especificaciones

Sinónimos

6-(6-(4-(2-(2-((3r,5r,7r)-damantan-1-yl)acetamido)ethyl)piperazin-1-yl)pyridin-3-yl)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-isopropyl-1H-indazole-4-carboxamide

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

MS1943 is an orally bioavailable EZH2 selective degrader that effectively reduces EZH2 levels in cells with IC50 of 120 nM for inhibiting EZH2 methyltransferase activity.

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

4.773

hba_count

5

Recuento HBD

3

Enlace rotable

11

Nombres e identificadores

Pubchem Sid

528765570

Sonrisas canónicas

CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)CCNC(=O)CC67CC8CC(C6)CC(C8)C7)C(C)C)C

IUPAC Name

6-[6-[4-[2-[[2-(1-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]pyridin-3-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-propan-2-ylindazole-4-carboxamide

InChIKey

WQIQJFXBAJJKNT-UHFFFAOYSA-N

INCHI

1S/C42H54N8O3/c1-26(2)50-37-18-33(17-34(36(37)25-46-50)40(52)45-24-35-27(3)13-28(4)47-41(35)53)32-5-6-38(44-23-32)49-11-9-48(10-12-49)8-7-43-39(51)22-42-19-29-14-30(20-42)16-31(15-29)21-42/h5-6,13,17-18,23,25-26,29-31H,7-12,14-16,19-22,24H2,1-4H3,(H,43,51)(H,45,52)(H,47,53)

Isómeros SMILES

CC1=CC(=C(C(=O)N1)CNC(=O)C2=C3C=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)CCNC(=O)CC67CC8CC(C6)CC(C8)C7)C(C)C)C

Peso molecular

718.93

Reaxy-Rn

32976539

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32976539&ln=

Objetivos asociados (humanos)

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (1 Activities)

Discover Target: EZH2

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

MDA-MB-468 (9477 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 139.095600406159
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 718.900 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 11
• Exact Mass: 718.432 Da
• Monoisotopic Mass: 718.432 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1410.000
• 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