FT113 - ≥97% , CAS No.1630808-89-7

CAS: 1630808-89-7 Cat. No.: F413576 Formula: C₂₂H₂₀FN₃O₄ Molecular Weight: 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

Overview

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

Synonyms

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

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

ALogP

2.004

hba_count

4

Rotatable Bond

3

Names and Identifiers

Pubchem Sid

504772877

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772877

Canonical Smiles

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

Isomeric SMILES

C1CC1(C(=O)N2CCN(CC2)C(=O)C3=CC=C(C=C3)C4=NC5=C(O4)C=C(C=C5)F)O

Molecular Weight

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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 28 mg/mL (68.39 mM); Ethanol: 3 mg/mL (7.32 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 28
• DMSO(mM) Max Solubility: 68.3910993869226
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 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