zeteletinib - Moligand™ , Inhibitor of ret proto-oncogene, CAS No.2216753-97-6, Inhibitor of ret proto-oncogene

CAS: 2216753-97-6 Cat. No.: Z614960 PubChem CID: 134391533

GRADE & PURITY Moligand™

Synonyms

3-Pyridineacetamide, 6-(6,7-dimethoxy-3-quinolinyl)-N-(3-(2,2,2-trifluoro-1,1-dimethylethyl)-5-isoxazolyl)- | Zeteletinib [USAN] | Ret inhibitor DS-5010 | 2-(6-(6,7-Dimethoxyquinolin-3-yl)pyridine-3-yl))-N-(3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxaz

Storage

Room temperature

Specifications

Synonyms

3-Pyridineacetamide, 6-(6, 7-dimethoxy-3-quinolinyl)-N-(3-(2, 2, 2-trifluoro-1, 1-dimethylethyl)-5-isoxazolyl)- | Zeteletinib [USAN] | Ret inhibitor DS-5010 | 2-(6-(6, 7-Dimethoxyquinolin-3-yl)pyridine-3-yl))-N-(3-(1, 1, 1-trifluoro-2-methylpropan-2-yl)-1, 2-oxaz

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of ret proto-oncogene

Names and Identifiers

• Canonical Smiles: COc1cc2cc(cnc2cc1OC)c1ccc(cn1)CC(=O)Nc1onc(c1)C(C(F)(F)F)(C)C
• IUPAC Name: 2-[6-(6,7-dimethoxyquinolin-3-yl)pyridin-3-yl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]acetamide
• InChIKey: KOLQINCWMXQEOF-UHFFFAOYSA-N
• INCHI: 1S/C25H23F3N4O4/c1-24(2,25(26,27)28)21-11-23(36-32-21)31-22(33)7-14-5-6-17(29-12-14)16-8-15-9-19(34-3)20(35-4)10-18(15)30-13-16/h5-6,8-13H,7H2,1-4H3,(H,31,33)
• Isomeric SMILES: CC(C)(C1=NOC(=C1)NC(=O)CC2=CN=C(C=C2)C3=CN=C4C=C(C(=CC4=C3)OC)OC)C(F)(F)F
• PubChem CID: 134391533

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Quinolines and derivatives N-arylamides Anisoles Methylpyridines Alkyl aryl ethers N-acyl amines Secondary ketimines Isoxazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboxylic acid amides Azacyclic compounds Aldimines Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bipyridine - Quinoline - N-arylamide - Anisole - Methylpyridine - Alkyl aryl ether - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Heteroaromatic compound - Secondary ketimine - Isoxazole - Azole - Ketimine - Carboxamide group - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carboxylic acid derivative - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Imine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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)

RET Tclin Proto-oncogene tyrosine-protein kinase receptor Ret (0 Activities)

Discover Target: RET

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

Chemical and Physical Properties

• Molecular Weight: 500.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 500.167 Da
• Monoisotopic Mass: 500.167 Da
• Topological Polar Surface Area: 99.400 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 755.000
• 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