CPI-360 - ≥98% , CAS No.1802175-06-9

CAS: 1802175-06-9 Cat. No.: C413806 分子式: C₂₅H₃₁N₃O₄ 分子量: 437.53

GRADE & PURITY ≥98%

Synonyms

(R)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(tetrahydro-2H-pyran-4-yl)ethyl)-1H-indole-3-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

CPI-360 CPI-360 is a potent, selective,and SAM-competitive EZH1 inhibitor with IC50 of 102.3 nM, >100-fold selectivity over other methyltransferases.

Targets

EZH1 102.3 nM

In vitro

In KARPAS-422 cells, CPI-360 potently reduces global H3K27me3 and H3K27me2 levels with EC50 of 56 nM and 65 nM, respectively. CPI-360 also causes time-dependent transcriptional changes, and affects the viability of Y641N mutant EZH2-containing KARPAS-422 cells. In addition, CPI-360 gradually arrests KARPAS-422 cells in the G1 cell cycle stage followed by the induction of apoptosis.

In vivo

In mice bearing KARPAS-422 xenografts, CPI-360 (200 mg/kg, s.c.) reduces tumor growth by 44%.

Specifications

同義語

(R)-N-((4-methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(tetrahydro-2H-pyran-4-yl)ethyl)-1H-indole-3-carboxamide

仕様と純度

≥98%

生化学的・生理学的メカニズム

CPI-360 is a potent, selective,and SAM-competitive EZH1 inhibitor with IC50 of 102.3 nM, >100-fold selectivity over other methyltransferases.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

製品の性質

• ALogP: 2.071
• hba_count: 4
• HBD数: 2
• 回転可能な結合: 6

名前と識別子

• パブケム・シド: 504772334
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772334
• カノニカル・スマイル: CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)C(C)C4CCOCC4)C)OC
• IUPAC Name: N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-(oxan-4-yl)ethyl]indole-3-carboxamide
• InChIKey: PFPSFENQCNMITC-MRXNPFEDSA-N
• INCHI: 1S/C25H31N3O4/c1-15-13-22(31-4)20(24(29)27-15)14-26-25(30)23-17(3)28(21-8-6-5-7-19(21)23)16(2)18-9-11-32-12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H,26,30)(H,27,29)/t16-/m1/s1
• 異性体SMILES: CC1=CC(=C(C(=O)N1)CNC(=O)C2=C(N(C3=CC=CC=C32)[C@H](C)C4CCOCC4)C)OC
• 分子量: 437.53
• Reaxy-Rn: 24027116
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24027116&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: N-alkylindoles Indoles Pyrrole carboxamides Alkyl aryl ethers Dihydropyridines Methylpyridines Pyridinones Benzenoids Oxanes Substituted pyrroles Vinylogous amides Vinylogous esters Heteroaromatic compounds Lactams Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - N-alkylindole - Indole - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Methylpyridine - Dihydropyridine - Pyridinone - Alkyl aryl ether - Hydropyridine - Oxane - Pyridine - Substituted pyrrole - Benzenoid - Pyrrole - Vinylogous ester - Vinylogous amide - Heteroaromatic compound - Carboxamide group - Lactam - Secondary carboxylic acid amide - Azacycle - Oxacycle - Dialkyl ether - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• 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

関連ターゲット（人間）

EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (4 Activities)

Discover Target: EZH2

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

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 20 mg/mL warmed with 50ºC Water: bath (45.71 mM); Ethanol: 18 mg/mL warmed with 50ºC Water: bath (41.14 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 20
• DMSO（mM） 最大溶解度: 45.71115124
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 437.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 437.231 Da
• Monoisotopic Mass: 437.231 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 786.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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