Lecimibide , CAS No.130804-35-2

CAS: 130804-35-2 Cat. No.: L1356224 PubChem CID: 71355

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Specifications

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.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CCCCCCCN(CCCCCSC1=NC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)F)F
• IUPAC Name: 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptylurea
• InChIKey: TVXOXGBTADZYCZ-UHFFFAOYSA-N
• INCHI: 1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39)
• Isomeric SMILES: CCCCCCCN(CCCCCSC1=NC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=C(C=C(C=C4)F)F
• Alternate CAS: 130804-35-2
• PubChem CID: 71355
• MeSH Entry Terms: Dup 128;Dup-128;Dup128;lecimibide;N'-(2,4-difluorophenyl)-N-(5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl)-N-heptylurea

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: N-phenylureas 2,4,5-trisubstituted imidazoles Fluorobenzenes Alkylarylthioethers Aryl fluorides Heteroaromatic compounds Ureas Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - N-phenylurea - 2,4,5-trisubstituted-imidazole - Aryl thioether - Trisubstituted imidazole - Fluorobenzene - Halobenzene - Alkylarylthioether - Benzenoid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Urea - Carbonic acid derivative - Sulfenyl compound - Thioether - Azacycle - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

• Molecular Weight: 590.800 g/mol
• XLogP3: 9.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 16
• Exact Mass: 590.289 Da
• Monoisotopic Mass: 590.289 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 751.000
• 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