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| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Desiccated Ships Wet ice 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.
PND-1186 hydrochloride (VS-4718 hydrochloride) is a potent, highly-specific and reversible inhibitor of FAK with an IC 50 of 1.5 nM. PND-1186 hydrochloride selectively promotes tumor cell apoptosis.
In Vitro
PND-1186 has an IC 50 of ~100 nM in breast carcinoma cells as determined by anti-phospho-specific immunoblotting to FAK Tyr-397. In murine 4T1 breast carcinoma cells, FAK is important in promoting an invasive and metastatic cell phenotype. Increasing concentrations of PND-1186 (0.1 to 1.0 µM) added to 4T1 cells inhibits FAK Tyr-397 phosphorylation (pY397) and results in elevated levels of total FAK protein within 1 h. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Western Blot AnalysisCell Line: 4T1 breast carcinoma cells Concentration: 0.1, 0.2, 0.4, 0.6 and 1.0 µM Incubation Time: 1 hour Result: Inhibited FAK Tyr-397 phosphorylation (pY397) and resulted in elevated levels of total FAK protein.
In Vivo
PND-1186 (30 mg/kg or 100 mg/kg; subcutaneously; injected subcutaneously in the neck region) inhibits 4T1 subcutaneous tumor growth by induction of apoptosis . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: BALB/c mice Dosage: 30 mg/kg or 100 mg/kg Administration: Injected (100 µL) subcutaneously in the neck region; every 12 h (twice-daily, b.i.d.) for 5 days. Result: 100 mg/kg treatment significantly reduced final 4T1 tumor weight 2-fold whereas 30 mg/kg treatment slightly reduced final tumor weight but was not significantly different compared to control.
Form:Solid
| Canonical Smiles | CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2C(F)(F)F)NC3=C(C=C(C=C3)N4CCOCC4)OC.Cl |
|---|---|
| IUPAC Name | 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide;hydrochloride |
| InChIKey | OWQFAUOQRRIFLB-UHFFFAOYSA-N |
| INCHI | 1S/C25H26F3N5O3.ClH/c1-29-24(34)17-5-3-4-6-19(17)31-21-14-23(30-15-18(21)25(26,27)28)32-20-8-7-16(13-22(20)35-2)33-9-11-36-12-10-33;/h3-8,13-15H,9-12H2,1-2H3,(H,29,34)(H2,30,31,32);1H |
| Isomeric SMILES | CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2C(F)(F)F)NC3=C(C=C(C=C3)N4CCOCC4)OC.Cl |
| Alternate CAS | 1356154-94-3 |
| PubChem CID | 56654067 |
| Molecular Weight | 537.96 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Oxazinanes |
| Subclass | Morpholines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylmorpholines |
| Alternative Parents | Anthranilamides 2-aminobenzamides Aminophenyl ethers Methoxyanilines Benzoyl derivatives Dialkylarylamines Methoxybenzenes Anisoles Phenoxy compounds Aminopyridines and derivatives Alkyl aryl ethers Imidolactams Primary aromatic amines Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Dialkyl ethers Oxacyclic compounds Secondary amines Hydrocarbon derivatives Hydrochlorides Alkyl fluorides Organic oxides Organofluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylmorpholine - Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Benzamide - Benzoic acid or derivatives - Aminophenyl ether - Methoxyaniline - Benzoyl - Methoxybenzene - Anisole - Phenol ether - Aniline or substituted anilines - Phenoxy compound - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Benzenoid - Imidolactam - Monocyclic benzene moiety - Pyridine - Primary aromatic amine - Vinylogous amide - Heteroaromatic compound - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Ether - Azacycle - Carboxylic acid derivative - Dialkyl ether - Oxacycle - Organic oxide - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Alkyl halide - Organic nitrogen compound - Hydrochloride - Amine - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Solubility | DMSO : 200 mg/mL (371.77 mM; Need ultrasonic) H2O : 20 mg/mL (37.18 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 538.000 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 7 |
| Exact Mass | 537.175 Da |
| Monoisotopic Mass | 537.175 Da |
| Topological Polar Surface Area | 87.800 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 709.000 |
| 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 | 2 |