GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

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

Sinónimos

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)

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

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

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

Mecanismo de acción

Isocitrate dehydrogenase [NADP], mitochondrial inhibitor

Propiedades del producto

• ALogP: 4.464
• hba_count: 5
• Recuento HBD: 2
• Enlace rotable: 8

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros 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
• Peso molecular: 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
    • Clase Triazines
      • Subclass Aminotriazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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)

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 100
• DMSO (mM) Solubilidad máxima: 175.598791880312
• Agua (mg/ml) Solubilidad máxima: ＜1
• Peso molecular: 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