FT011 - Moligand™, ≥98% , CAS No.1001288-58-9

CAS: 1001288-58-9 Cat. No.: F648038 Molecular Weight: 351.35 PubChem CID: 23648966

GRADE & PURITY Moligand™, ≥98%

Synonyms

AKOS032945056 | Benzoic acid, 2-(((2E)-3-(3-methoxy-4-(2-propyn-1-yloxy)phenyl)-1-oxo-2-propen-1-yl)amino)- | 2-(((2E)-3-(3-Methoxy-4-(2-propyn-1-yloxy)phenyl)-1-oxo-2-propen-1-yl)amino)benzoic acid | BQB28858 | HY-100495 | UNII-C6V7ZU2NPR

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

FT011 is an anti-fibrotic agent, reduces mRNA expression of collagens I and III and inhibits collagen synthesis.

In Vivo

FT011 (100 mg/kg b.i.d., p.o., for 4 weeks) improves the cardiac function and and myocardial remodeling in myocardial infarction rats . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Seventy male Sprague Dawley (SD) rats (weighing 200-250 g) Dosage: 100 mg/kg Administration: B.I.D., p.o. on day 7 after surgery, for 4 weeks Result: Increased ejection fraction, fraction shortening and preload recruitable stroke work.

Form:Solid

Specifications

Synonyms

AKOS032945056 | Benzoic acid, 2-(((2E)-3-(3-methoxy-4-(2-propyn-1-yloxy)phenyl)-1-oxo-2-propen-1-yl)amino)- | 2-(((2E)-3-(3-Methoxy-4-(2-propyn-1-yloxy)phenyl)-1-oxo-2-propen-1-yl)amino)benzoic acid | BQB28858 | HY-100495 | UNII-C6V7ZU2NPR

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

FT011 is an anti-fibrotic agent, reduces mRNA expression of collagens I and III and inhibits collagen synthesis.

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.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)C=CC(=O)NC2=CC=CC=C2C(=O)O)OCC#C
• IUPAC Name: 2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzoic acid
• InChIKey: UIWZIDIJCUEOMT-PKNBQFBNSA-N
• INCHI: 1S/C20H17NO5/c1-3-12-26-17-10-8-14(13-18(17)25-2)9-11-19(22)21-16-7-5-4-6-15(16)20(23)24/h1,4-11,13H,12H2,2H3,(H,21,22)(H,23,24)/b11-9+
• Isomeric SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OCC#C
• PubChem CID: 23648966
• Molecular Weight: 351.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid amides

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid amides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-cinnamoylanthranilic acids
• Alternative Parents: Acylaminobenzoic acid and derivatives Anilides Benzoic acids Styrenes Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Benzoyl derivatives Alkyl aryl ethers Vinylogous amides Secondary carboxylic acid amides Acetylides Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-cinnamoylanthranilic acid - Acylaminobenzoic acid or derivatives - Benzoic acid - Anilide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Styrene - N-arylamide - Methoxybenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Acetylide - Carboxylic acid derivative - Ether - Carboxylic acid - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-cinnamoylanthranilic acids. These are aromatic compounds containing a cinnamic acid conjugated to an anthranilic acid.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (284.62 mM; Need ultrasonic)
• Molecular Weight: 351.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 351.111 Da
• Monoisotopic Mass: 351.111 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 564.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1