≥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.
GSK1379725A is a selective BPTF ligand with a K d of 2.8 uM, showing no binding activity for Brd4.
In Vitro
From the NMR titration of GSK1379725A, the bound and unbound resonances are separated by 171 Hz, providing an upper bound for the chemical exchange rate. Assuming an association rate of 1×10 8 M -1 s -1 as a high end for a range of protein-small molecule interactions, (e.g., chymotrypsin: proflavin k 1 =1.2×10 8 M -1 s -1 ), an upper K d of 8 μM is estimated from this experiment. For a more accurate determination with a non-fluorinated protein, ITC is used as a complementary direct binding assay using unlabeled BPTF. A K d of 2.8 μM is obtained, consistent with our intermediate exchange resonance broadening by PrOF NMR. Although GSK1379725A has been demonstrated to be selective over Brd4, a full selectivity panel against other bromodomains will be needed. A database search using ChEMBL only showed GSK1379725A to be active in five cellular assays with an EC 50 of 500 nM carried out. Additionally, no kinase activity has been reported for GSK1379725A despite the growing screening use of the PKIS library. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
| Canonical Smiles | COC(=O)C1=CC(=CC=C1)NC(=O)NC2CCN(C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)F |
|---|---|
| IUPAC Name | methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate |
| InChIKey | LLVPDBRSUHNJQQ-UHFFFAOYSA-N |
| INCHI | 1S/C23H23FN6O3/c1-33-21(31)15-3-2-4-18(13-15)27-23(32)28-19-10-12-30(14-19)20-9-11-25-22(29-20)26-17-7-5-16(24)6-8-17/h2-9,11,13,19H,10,12,14H2,1H3,(H,25,26,29)(H2,27,28,32) |
| Isomeric SMILES | COC(=O)C1=CC(=CC=C1)NC(=O)NC2CCN(C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)F |
| PubChem CID | 44525934 |
| Molecular Weight | 450.47 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Benzoic acid esters |
| Alternative Parents | N-phenylureas Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Imidolactams Pyrrolidines Methyl esters Heteroaromatic compounds Amino acids and derivatives Ureas Azacyclic compounds Secondary amines Organic oxides Carbonyl compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-phenylurea - Benzoate ester - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Aminopyrimidine - Fluorobenzene - Aryl fluoride - Aryl halide - Imidolactam - Pyrimidine - Methyl ester - Heteroaromatic compound - Pyrrolidine - Amino acid or derivatives - Urea - Tertiary amine - Carboxylic acid ester - Carboxylic acid derivative - Secondary amine - Organoheterocyclic compound - Azacycle - Amine - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
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| Solubility | DMSO : 100 mg/mL (221.99 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 450.500 g/mol |
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 450.182 Da |
| Monoisotopic Mass | 450.182 Da |
| Topological Polar Surface Area | 108.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 662.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
