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 분자식: C₂₀H₂₁F₆N₇O₄S 분자량: 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

개요

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

동의어

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)

사양 및 순도

≥97%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

INHIBITOR

작동 메커니즘

Isocitrate dehydrogenase [NADP], mitochondrial inhibitor

순수함

≥97%

제품 특성

• ALogP: 4.464
• hba_count: 5
• HBD 수: 2
• 회전 가능한 결합: 8

이름과 식별자

• Pubchem Sid: 504772598
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772598
• 정식 스마일: 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)
• 이성체 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
• 분자량: 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
    • 분류 Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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)

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solubility (25°C) In vitro DMSO: 100 mg/mL (175.59 mM); Ethanol: 10 mg/mL (17.55 mM); Water: Insoluble
• DMSO(mg/mL) 최대 용해도: 100
• DMSO(mM) 최대 용해도: 175.598791880312
• 물(mg/mL) 최대 용해도: ＜1
• 분자량: 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