TM5441 - ≥98% , CAS No.1190221-43-2

CAS: 1190221-43-2 Cat. No.: T413629 Molecular Weight: 428.82 PubChem CID: 44250349

GRADE & PURITY ≥98%

Synonyms

Benzoic acid,5-​chloro-​2-​[[2-​[2-​[[3-​(3-​furanyl)​phenyl]​amino]​-​2-​oxoethoxy]​acetyl]​amino]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

TM5441 TM5441 is an orally bioavailable inhibitor of plasminogen activator inhibitor-1 (PAI-1) with IC50 ranging between 9.7 μM and 60.3 μM. TM5441 induces intrinsic apoptosis in several human cancer cell lines.

Targets

PAI-1 (Cell-free assay) 9.7 μM

Specifications

Synonyms

Benzoic acid, 5-​chloro-​2-​[[2-​[2-​[[3-​(3-​furanyl)​phenyl]​amino]​-​2-​oxoethoxy]​acetyl]​amino]​-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

TM5441 is an orally bioavailable inhibitor of plasminogen activator inhibitor-1 (PAI-1) with IC50 ranging between 9.7 μM and 60.3 μM. TM5441 induces intrinsic apoptosis in several human cancer cell lines.

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

≥98%

Product Properties

• ALogP: 2.239
• HBD Count: 2
• Rotatable Bond: 8

Names and Identifiers

• Pubchem Sid: 504770335
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770335
• Canonical Smiles: C1=CC(=CC(=C1)NC(=O)COCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)O)C3=COC=C3
• IUPAC Name: 5-chloro-2-[[2-[2-[3-(furan-3-yl)anilino]-2-oxoethoxy]acetyl]amino]benzoic acid
• InChIKey: BGGMLMAPVODXAU-UHFFFAOYSA-N
• INCHI: 1S/C21H17ClN2O6/c22-15-4-5-18(17(9-15)21(27)28)24-20(26)12-30-11-19(25)23-16-3-1-2-13(8-16)14-6-7-29-10-14/h1-10H,11-12H2,(H,23,25)(H,24,26)(H,27,28)
• Isomeric SMILES: C1=CC(=CC(=C1)NC(=O)COCC(=O)NC2=C(C=C(C=C2)Cl)C(=O)O)C3=COC=C3
• PubChem CID: 44250349
• Molecular Weight: 428.82

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: Acylaminobenzoic acid and derivatives
• Alternative Parents: 3-halobenzoic acids Halobenzoic acids Anilides Benzoic acids N-arylamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Furans Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Anilide - N-arylamide - Benzoyl - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Furan - Vinylogous amide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Dialkyl ether - Ether - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organooxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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)

SERPINE1 Tchem Plasminogen activator inhibitor-1 (498 Activities)

Discover Target: SERPINE1

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: 86 mg/mL (200.55 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 86
• DMSO(mM) Max Solubility: 200.550347465137
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 428.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 428.078 Da
• Monoisotopic Mass: 428.078 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 618.000
• 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