≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
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
| ALogP | 2.239 |
|---|---|
| HBD Count | 2 |
| Rotatable Bond | 8 |
| 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 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
H2224294