WAY-640666 - ≥98% , CAS No.796082-31-0

CAS: 796082-31-0 Cat. No.: W417848 分子式: C₂₃H₂₆F₃N₃O₄S 分子量: 497.53 PubChem CID: 4878754

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

altering the lifespan of a eukaryotic organism; modulators of advanced glycosylation end product receptor (RAGE) activity;

Specifications

仕様と純度

≥98%

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: 2.996
• HBD数: 1
• 回転可能な結合: 6

名前と識別子

• パブケム・シド: 488195016
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488195016
• カノニカル・スマイル: C1CN(CCC1C(=O)NC2=CC=CC=C2N3CCOCC3)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F
• IUPAC Name: N-(2-morpholin-4-ylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
• InChIKey: BAAKEVMQAQOBRI-UHFFFAOYSA-N
• INCHI: 1S/C23H26F3N3O4S/c24-23(25,26)18-4-3-5-19(16-18)34(31,32)29-10-8-17(9-11-29)22(30)27-20-6-1-2-7-21(20)28-12-14-33-15-13-28/h1-7,16-17H,8-15H2,(H,27,30)
• 異性体SMILES: C1CN(CCC1C(=O)NC2=CC=CC=C2N3CCOCC3)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F
• PubChem CID: 4878754
• 分子量: 497.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Trifluoromethylbenzenes 2'-Aminoanilides Benzenesulfonamides Piperidinecarboxamides Benzenesulfonyl compounds Aniline and substituted anilines N-arylamides Dialkylarylamines Organosulfonamides Sulfonyls Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Alkyl fluorides Organic oxides Hydrocarbon derivatives Organofluorides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Benzenesulfonamide - Trifluoromethylbenzene - 2'-aminoanilide - Anilide - Benzenesulfonyl group - Piperidinecarboxamide - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Organosulfonic acid amide - Benzenoid - Monocyclic benzene moiety - Piperidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Alkyl fluoride - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Alkyl halide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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）

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• DMSO（mM） 最大溶解度: 10
• 分子量: 497.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 497.16 Da
• Monoisotopic Mass: 497.16 Da
• Topological Polar Surface Area: 87.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 790.000
• 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