TL02-59 - Moligand™, ≥98% , CAS No.1315330-17-6

CAS: 1315330-17-6 Cat. No.: T651668 Molecular Weight: 609.64 PubChem CID: 71254350

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-[(6,7-Dimethoxy-4-quinazolinyl)oxy]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-[(6, 7-Dimethoxy-4-quinazolinyl)oxy]-N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

TL02-59 is an selective Src-family kinase Fgr inhibitor with an IC50 of 0.03 nM. TL02-59 inhibits Lyn and Hck with IC50s of 0.1 nM and 160 nM, respectively. TL02-59 potently suppresses acute myelogenous leukemia (AML) cell growth.

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC5=CC(=C(C=C54)OC)OC)C(F)(F)F
• IUPAC Name: 3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• InChIKey: AMHWQBGAKJESFB-UHFFFAOYSA-N
• INCHI: 1S/C32H34F3N5O4/c1-5-39-10-12-40(13-11-39)18-22-8-9-23(15-25(22)32(33,34)35)38-30(41)21-7-6-20(2)27(14-21)44-31-24-16-28(42-3)29(43-4)17-26(24)36-19-37-31/h6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,38,41)
• Isomeric SMILES: CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C)OC4=NC=NC5=CC(=C(C=C54)OC)OC)C(F)(F)F
• PubChem CID: 71254350
• Molecular Weight: 609.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diarylethers Quinazolines Trifluoromethylbenzenes p-Toluamides Benzamides Phenylmethylamines Phenoxy compounds Anisoles Benzylamines Benzoyl derivatives Aralkylamines Alkyl aryl ethers N-alkylpiperazines Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Diaryl ether - Trifluoromethylbenzene - Quinazoline - Benzamide - Benzoic acid or derivatives - P-toluamide - Toluamide - Anisole - Phenoxy compound - Benzoyl - Benzylamine - Phenol ether - Phenylmethylamine - Aralkylamine - Toluene - N-alkylpiperazine - Alkyl aryl ether - 1,4-diazinane - Piperazine - Pyrimidine - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Secondary carboxylic acid amide - Amino acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (205.04 mM; Need ultrasonic)
• Molecular Weight: 609.600 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 609.256 Da
• Monoisotopic Mass: 609.256 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 923.000
• 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