ATH686 - ≥98% , CAS No.853299-52-2

CAS: 853299-52-2 Cat. No.: A412170 Formule: C₂₅H₂₈F₃N₇O₂ Poids moléculaire: 515.5

QUALITÉ & PURETÉ ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

ATH686 is a potent, selective and ATP-competitive FLT3 inhibitor. ATH686 target mutant FLT3 protein kinase activity and inhibit the proliferation of cells harboring FLT3 mutants via induction of apoptosis and cell cycle inhibition. ATH686 has antileukemic effects。

Spécifications

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

ATH686 is a potent, selective and second-generation FLT3 Inhibitor.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528763170

Sourires canoniques

CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC(=NC=C4)N)C(F)(F)F

IUPAC Name

1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

InChIKey

VQQRBBFRJRBWPF-UHFFFAOYSA-N

INCHI

1S/C25H28F3N7O2/c1-2-34-11-13-35(14-12-34)16-17-3-4-19(15-21(17)25(26,27)28)32-24(36)31-18-5-7-20(8-6-18)37-22-9-10-30-23(29)33-22/h3-10,15H,2,11-14,16H2,1H3,(H2,29,30,33)(H2,31,32,36)

Isomères SMILES

CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC4=NC(=NC=C4)N)C(F)(F)F

Poids moléculaire

515.5

Reaxy-Rn

14559514

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14559514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: N-phenylureas Trifluoromethylbenzenes Benzylamines Phenol ethers Phenoxy compounds Phenylmethylamines Aminopyrimidines and derivatives N-alkylpiperazines Aralkylamines Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Trifluoromethylbenzene - N-phenylurea - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Aminopyrimidine - Aralkylamine - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Piperazine - Pyrimidine - Benzenoid - Heteroaromatic compound - Urea - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Primary amine - Organohalogen compound - Organofluoride - Alkyl halide - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alkyl fluoride - Organic nitrogen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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

Propriétés chimiques et physiques

• Poids moléculaire: 515.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 515.226 Da
• Monoisotopic Mass: 515.226 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 715.000
• 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