Donafenib (Sorafenib D3) - Moligand™, ≥98% , CAS No.1130115-44-4

CAS: 1130115-44-4 Cat. No.: D414431 Molecular Weight: 467.84

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID90648995 | SCHEMBL3817 | s9621 | SCHEMBL14480690 | 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-(methyl-d3)- | MLDQJTXFUGDVEO-FIBGUPNXSA-N | 1130115-44-4 | 4-(4-(((4-Chloro-3-(trifluoromethyl)phe

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID90648995 | SCHEMBL3817 | s9621 | SCHEMBL14480690 | 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-(methyl-d3)- | MLDQJTXFUGDVEO-FIBGUPNXSA-N | 1130115-44-4 | 4-(4-(((4-Chloro-3-(trifluoromethyl)phe

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Donafenib (Sorafenib D3, Bay 43-9006 D3, CM-4307) is the deuterium labeled Sorafenib. Sorafenib is a multikinase inhibitor IC50s of 6 nM, 15 nM, 20 nM and 22 nM for Raf-1, mVEGFR-2, mVEGFR-3 and B-RAF, respectively.

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™

Purity

≥98%

Product Properties

• ALogP: 4.175
• hba_count: 4
• HBD Count: 3
• Rotatable Bond: 7

Names and Identifiers

• Pubchem Sid: 504770011
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770011
• Canonical Smiles: CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(trideuteriomethyl)pyridine-2-carboxamide
• InChIKey: MLDQJTXFUGDVEO-FIBGUPNXSA-N
• INCHI: 1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)/i1D3
• Isomeric SMILES: [2H]C([2H])([2H])NC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
• Molecular Weight: 467.84
• Reaxy-Rn: 9666200
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9666200&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Trifluoromethylbenzenes N-phenylureas Pyridinecarboxamides Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Chlorobenzenes Aryl chlorides Heteroaromatic compounds Ureas Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - N-phenylurea - Trifluoromethylbenzene - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Phenoxy compound - Phenol ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Urea - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Alkyl halide - Alkyl fluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: Solubility (25°C) In vitro DMSO: 94 mg/mL (200.92 mM); Ethanol: 6 mg/mL (12.82 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 94
• DMSO(mM) Max Solubility: 200.923392612859
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 467.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 467.105 Da
• Monoisotopic Mass: 467.105 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 646.000
• Isotope Atom Count: 3
• 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