Enasidenib Mesylate - ≥97% , Isocitrate dehydrogenase [NADP], mitochondrial inhibitor, CAS No.1650550-25-6, Isocitrate dehydrogenase [NADP], mitochondrial inhibitor

CAS: 1650550-25-6 Cat. No.: E413196 分子式: C₂₀H₂₁F₆N₇O₄S 分子量: 569.48

GRADE & PURITY ≥97%

Synonyms

HY-18690A | D11044 | Enasidenib mesylate | ENASIDENIB MESYLATE [WHO-DD] | ORZHZQZYWXEDDL-UHFFFAOYSA-N | Enasidenib mesylate; AG-221 mesylate | SCHEMBL16448052 | DTXSID501027943 | Enasidenib mesylate [USAN] | 2-Propanol, 2-methyl-1-((4-(6-(trifluoromethyl)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

Enasidenib Mesylate Enasidenib (Idhifa, AG-221) mesylate is an orally available, selective and potent inhibitor of mutant isocitrate dehydrogenase 2 (IDH2) .

Targets

IDH2

Specifications

同義語

HY-18690A | D11044 | Enasidenib mesylate | ENASIDENIB MESYLATE [WHO-DD] | ORZHZQZYWXEDDL-UHFFFAOYSA-N | Enasidenib mesylate; AG-221 mesylate | SCHEMBL16448052 | DTXSID501027943 | Enasidenib mesylate [USAN] | 2-Propanol, 2-methyl-1-((4-(6-(trifluoromethyl)

仕様と純度

≥97%

生化学的・生理学的メカニズム

Enasidenib (Idhifa, AG-221) mesylate is an orally available, selective and potent inhibitor of mutant isocitrate dehydrogenase 2 (IDH2).

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。

アクションタイプ

INHIBITOR

作用メカニズム

Isocitrate dehydrogenase [NADP], mitochondrial inhibitor

純度

≥97%

製品の性質

• ALogP: 4.464
• hba_count: 5
• HBD数: 2
• 回転可能な結合: 8

名前と識別子

• パブケム・シド: 504772598
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772598
• カノニカル・スマイル: CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O.CS(=O)(=O)O
• IUPAC Name: methanesulfonic acid;2-methyl-1-[[4-[6-(trifluoromethyl)pyridin-2-yl]-6-[[2-(trifluoromethyl)pyridin-4-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ol
• InChIKey: ORZHZQZYWXEDDL-UHFFFAOYSA-N
• INCHI: 1S/C19H17F6N7O.CH4O3S/c1-17(2,33)9-27-15-30-14(11-4-3-5-12(29-11)18(20,21)22)31-16(32-15)28-10-6-7-26-13(8-10)19(23,24)25;1-5(2,3)4/h3-8,33H,9H2,1-2H3,(H2,26,27,28,30,31,32);1H3,(H,2,3,4)
• 異性体SMILES: CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O.CS(=O)(=O)O
• 分子量: 569.48
• Reaxy-Rn: 27865381
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27865381&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Triazines
• Subclass: Aminotriazines
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazine-2,4-diamines
• Alternative Parents: N-aliphatic s-triazines Aminopyridines and derivatives 1,3,5-triazines Tertiary alcohols Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Amines Alkyl fluorides
• Molecular Framework: Not available
• Substituents: 2,4-diamine-s-triazine - Aminopyridine - N-aliphatic s-triazine - Pyridine - 1,3,5-triazine - Methanesulfonate - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Alkanesulfonic acid - Tertiary alcohol - Sulfonyl - Organosulfonic acid - Azacycle - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
• 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）

IDH2 Tclin Isocitrate dehydrogenase [NADP], mitochondrial (2 Activities)

Discover Target: IDH2

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (175.59 mM); Ethanol: 10 mg/mL (17.55 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 100
• DMSO（mM） 最大溶解度: 175.598791880312
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 569.500 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 6
• Exact Mass: 569.128 Da
• Monoisotopic Mass: 569.128 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 727.000
• 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: 2

XLogP3