PF-00562271 - 10mM in DMSO , CAS No.939791-38-5

CAS: 939791-38-5 Cat. No.: P427004 Molecular Weight: 665.66

GRADE & PURITY 10mM in DMSO

Synonyms

939791-38-5|PF-562271 besylate|PF-00562271|PF-562271 (besylate)|N-methyl-N-(3-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)methanesulfonamide benzenesulfonate|939791-38-5 (besylate)|PF-562271 (benzesulfonate

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

PF-00562271 is the benzenesulfonate salt of PF-562271, which is a potent, ATP-competitive, reversible inhibitor of FAK with IC50 of 1.5 nM, ~10-fold less potent for Pyk2 than FAK and >100-fold selectivity against other protein kinases, except for some CDKs.
A potent inhibitor of focal adhesion kinase (FAK) and Pyk2.

Specifications

Synonyms

939791-38-5 | PF-562271 besylate | PF-00562271 | PF-562271 (besylate) | N-methyl-N-(3-(((2-((2-oxoindolin-5-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)methanesulfonamide benzenesulfonate | 939791-38-5 (besylate) | PF-562271 (benzesulfonate

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

PF-562271 displays selective inhibitory effects on FAK (IC50 of 1.5 nM) and Pyk2(IC50 of 14 nM) tyrosine kinase activity. In cell-based assays, PF-562271 is shown to be more selective for FAK compared to other kinase targets (IC50 of 5 nM). PF-562271 resu

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
• InChIKey: LKLWTLXTOVZFAE-UHFFFAOYSA-N
• INCHI: 1S/C21H20F3N7O3S.C6H6O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16;7-10(8,9)6-4-2-1-3-5-6/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30);1-5H,(H,7,8,9)
• Isomeric SMILES: CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C.C1=CC=C(C=C1)S(=O)(=O)O
• Molecular Weight: 665.66
• Reaxy-Rn: 21111507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21111507&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Indolines Benzenesulfonyl compounds Aminopyrimidines and derivatives Pyridines and derivatives Organosulfonamides Organic sulfonamides Imidolactams Organosulfonic acids Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organofluorides Hydrocarbon derivatives Organic oxides Amines Alkyl fluorides Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Indole or derivatives - Benzenesulfonyl group - Dihydroindole - 1-sulfo,2-unsubstituted aromatic compound - Aminopyrimidine - Pyridine - Pyrimidine - Organic sulfonic acid amide - Imidolactam - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Organosulfonic acid - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxygen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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 (1 Activities)

Discover Target: PTK2

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

PTK2B Tclin Protein-tyrosine kinase 2-beta (1 Activities)

Discover Target: PTK2B

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

PTK2 Tclin Focal adhesion kinase 1 (4730 Activities)

Discover Target: PTK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OVCAR-3 (48710 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

U-87 MG (3946 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A549 (127892 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HepG2 (196354 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HeLa (62764 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTK2B Tclin Protein tyrosine kinase 2 beta (2827 Activities)

Discover Target: PTK2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SARS-CoV-2 (38078 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 665.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 8
• Exact Mass: 665.134 Da
• Monoisotopic Mass: 665.134 Da
• Topological Polar Surface Area: 200.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 1040.000
• 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

XLogP3