PND-1186 - Moligand™, ≥98% , Focal adhesion kinase 1 inhibitor, CAS No.1061353-68-1, Focal adhesion kinase 1 inhibitor

CAS: 1061353-68-1 Cat. No.: P126394 Molecular Weight: 501.5

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-((2-((2-methoxy-4-morpholinophenyl)amino)-5-(trifluoromethyl)pyridin-4-yl)amino)-N-methylbenzamide. | Q27089163 | SCHEMBL47360 | 2-(2-(2-Methoxy-4-morpholinophenylamino)-5-(trifluoromethyl)pyridine-4-ylamino)-N-methylbenzamide | PND-1186 (VS-4718) | MFC

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PND-1186 is a potent FAK inhibitor with IC50 of 1.5 nM.

Specifications

Synonyms

2-((2-((2-methoxy-4-morpholinophenyl)amino)-5-(trifluoromethyl)pyridin-4-yl)amino)-N-methylbenzamide. | Q27089163 | SCHEMBL47360 | 2-(2-(2-Methoxy-4-morpholinophenylamino)-5-(trifluoromethyl)pyridine-4-ylamino)-N-methylbenzamide | PND-1186 (VS-4718) | MFC

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent FAK inhibitor (IC50values are 1.5 and 100 nM for recombinant FAK and FAK in breast carcinoma cells, respectively). Promotes caspase activation; triggering apoptosis. Inhibits 4T1 breast carcinoma subcutaneous tumor growth and breast carcinoma cell

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™

Action Type

INHIBITOR

Mechanism of action

Focal adhesion kinase 1 inhibitor

Purity

≥98%

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2C(F)(F)F)NC3=C(C=C(C=C3)N4CCOCC4)OC
• IUPAC Name: 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyridin-4-yl]amino]-N-methylbenzamide
• InChIKey: IGUBBWJDMLCRIK-UHFFFAOYSA-N
• INCHI: 1S/C25H26F3N5O3/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)
• Isomeric SMILES: CNC(=O)C1=CC=CC=C1NC2=CC(=NC=C2C(F)(F)F)NC3=C(C=C(C=C3)N4CCOCC4)OC
• Molecular Weight: 501.5
• Reaxy-Rn: 18473126
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18473126&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: 2-aminobenzamides Anthranilamides Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Dialkylarylamines Alkyl aryl ethers Aminopyridines and derivatives Primary aromatic amines Imidolactams Vinylogous amides Heteroaromatic compounds Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Oxacyclic compounds Secondary amines Dialkyl ethers Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides
• 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 - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Aminopyridine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Primary aromatic amine - Pyridine - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Oxacycle - Ether - Carboxylic acid derivative - Dialkyl ether - Secondary amine - Organic oxide - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Alkyl halide - 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

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)

PTK2 Tclin Focal adhesion kinase 1 (3 Activities)

Discover Target: PTK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 50.15, Max Conc. mM: 100
• Molecular Weight: 501.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 501.199 Da
• Monoisotopic Mass: 501.199 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 36
• 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: 1