Pamufetinib (TAS-115) - Moligand™, 10mM in DMSO , Inhibitor of kinase insert domain receptor;Inhibitor of MET proto-oncogene; receptor tyrosine kinase, CAS No.1190836-34-0, Inhibitor of kinase insert domain receptor;Inhibitor of MET proto-oncogene; receptor tyrosine kinase

CAS: 1190836-34-0 Cat. No.: P580481 Molecular Weight: 518.56 PubChem CID: 44247727

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

TAS115 | TAS-115 | GTPL10460 | N-Propyl acetate LBG-64752 | pamufetinib | 6-Quinolinecarboxamide, 4-(2-fluoro-4-((((2-phenylacetyl)amino)thioxomethyl)amino)phenoxy)-7-methoxy-N-methyl- | AKOS040740129 | 4-[2-fluoro-4-[[[(2-phenylacetyl)amino]thioxomethyl]

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

TAS115 | TAS-115 | GTPL10460 | N-Propyl acetate LBG-64752 | pamufetinib | 6-Quinolinecarboxamide, 4-(2-fluoro-4-((((2-phenylacetyl)amino)thioxomethyl)amino)phenoxy)-7-methoxy-N-methyl- | AKOS040740129 | 4-[2-fluoro-4-[[[(2-phenylacetyl)amino]thioxomethyl]

Specifications & Purity

Moligand™, 10mM in DMSO

Biochemical and Physiological Mechanisms

TAS-115 is a potent VEGFR and c-Met/HGFR inhibitor, which can inhibit the activities of rVEGFR2 and rMET with IC50 values of 30 and 32 nM, respectively.

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of kinase insert domain receptor;Inhibitor of MET proto-oncogene; receptor tyrosine kinase

Names and Identifiers

• Canonical Smiles: CNC(=O)C1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)NC(=S)NC(=O)CC4=CC=CC=C4)F
• IUPAC Name: 4-[2-fluoro-4-[(2-phenylacetyl)carbamothioylamino]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
• InChIKey: ORRNXRYWGDUDOG-UHFFFAOYSA-N
• INCHI: 1S/C27H23FN4O4S/c1-29-26(34)19-14-18-21(15-24(19)35-2)30-11-10-22(18)36-23-9-8-17(13-20(23)28)31-27(37)32-25(33)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H,29,34)(H2,31,32,33,37)
• Isomeric SMILES: CNC(=O)C1=CC2=C(C=CN=C2C=C1OC)OC3=C(C=C(C=C3)NC(=S)NC(=O)CC4=CC=CC=C4)F
• PubChem CID: 44247727
• Molecular Weight: 518.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylthioureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylthioureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acyl-phenylthioureas
• Alternative Parents: Quinoline carboxamides Diarylethers Phenylacetamides Phenoxy compounds Anisoles Alkyl aryl ethers Fluorobenzenes Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Thioureas Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-phenylthiourea - Quinoline-6-carboxamide - Diaryl ether - Quinoline - Phenylacetamide - Anisole - Phenol ether - Phenoxy compound - Alkyl aryl ether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Thiourea - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organosulfur compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-phenylthioureas. These are thiourea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
• 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)

MET Tclin Hepatocyte growth factor receptor (0 Activities)

Discover Target: MET

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

KDR Tclin Vascular endothelial growth factor receptor 2 (0 Activities)

Discover Target: KDR

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

KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)

Discover Target: KDR

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

MET Tclin Hepatocyte growth factor receptor (10718 Activities)

Discover Target: MET

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Sensitivity: moisture sensitive
• Molecular Weight: 518.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 518.142 Da
• Monoisotopic Mass: 518.142 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 798.000
• 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