FT113 - ≥97% , CAS No.1630808-89-7

CAS: 1630808-89-7 Cat. No.: F413576 分子式: C₂₂H₂₀FN₃O₄ 分子量: 409.41

GRADE & PURITY ≥97%

Synonyms

Methanone,[4-​[4-​(6-​fluoro-​2-​benzoxazolyl)​benzoyl]​-​1-​piperazinyl]​(1-​hydroxycyclopropyl)​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

FT113 FT113 is a potent inhibitor of fatty acid synthase (FAS/FASN) with ic50 of 213 nM.

Targets

FASN (Cell-free assay) 213 nM

Specifications

同義語

Methanone,[4-​[4-​(6-​fluoro-​2-​benzoxazolyl)​benzoyl]​-​1-​piperazinyl]​(1-​hydroxycyclopropyl)​-

仕様と純度

≥97%

生化学的・生理学的メカニズム

FT113 is a potent inhibitor of fatty acid synthase (FAS/FASN) with ic50 of 213 nM.

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

≥97%

製品の性質

• ALogP: 2.004
• hba_count: 4
• 回転可能な結合: 3

名前と識別子

• パブケム・シド: 504772877
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772877
• カノニカル・スマイル: C1CC1(C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)C4=NC5=C(O4)C=C(C=C5)F)O
• IUPAC Name: [4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
• InChIKey: DSTWHRGOCUOKDE-UHFFFAOYSA-N
• INCHI: 1S/C22H20FN3O4/c23-16-5-6-17-18(13-16)30-19(24-17)14-1-3-15(4-2-14)20(27)25-9-11-26(12-10-25)21(28)22(29)7-8-22/h1-6,13,29H,7-12H2
• 異性体SMILES: C1CC1(C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)C4=NC5=C(O4)C=C(C=C5)F)O
• 分子量: 409.41
• Reaxy-Rn: 27578736
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27578736&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Piperazines N-acyl amines Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Tertiary alcohols Oxazoles Heteroaromatic compounds Cyclic alcohols and derivatives Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Fluoroalkenes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzamide - Benzoyl - Piperazine - N-acyl-amine - 1,4-diazinane - Cyclopropanecarboxylic acid or derivatives - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary alcohol - Oxazole - Azole - Cyclopropanol - Carboxamide group - Oxacycle - Azacycle - Fluoroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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）

FASN Tchem Fatty acid synthase (2 Activities)

Discover Target: FASN

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

FASN Tchem Fatty acid synthase (3390 Activities)

Discover Target: FASN

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

PC-3 (62116 Activities)

Explore this target

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）

Mus musculus (284745 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

• 溶解度: Solubility (25°C) In vitro DMSO: 28 mg/mL (68.39 mM); Ethanol: 3 mg/mL (7.32 mM); Water: Insoluble
• DMSO（mg / mL） 最大溶解度: 28
• DMSO（mM） 最大溶解度: 68.3910993869226
• 水（mg / mL） 最大溶解度: ＜1
• 分子量: 409.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 409.144 Da
• Monoisotopic Mass: 409.144 Da
• Topological Polar Surface Area: 86.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 671.000
• 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