Walrycin B - Moligand™, ≥98% , CAS No.878419-78-4

CAS: 878419-78-4 Cat. No.: W412232 Formule: C₁₄H₁₀F₃N₅O₂ Poids moléculaire: 337.26 PubChem CID: 3164070

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

Walrycin B Walrycin B is an antibacterial compound and a potent inhibitor of WalR targeting the WalR response regulator.

Targets

WalR

Specifications

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

Walrycin B is an antibacterial compound and a potent inhibitor of WalR targeting the WalR response regulator.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥98%

Propriétés du produit

• ALogP: 2.173
• Liaison rotative: 2

Noms et identifiants

• Pubchem Sid: 504762496
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762496
• Sourires canoniques: CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)C(F)(F)F)C
• IUPAC Name: 1,6-dimethyl-3-[4-(trifluoromethyl)phenyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• InChIKey: XRVMPTWWKLKLPB-UHFFFAOYSA-N
• INCHI: 1S/C14H10F3N5O2/c1-21-12(23)9-11(19-13(21)24)22(2)20-10(18-9)7-3-5-8(6-4-7)14(15,16)17/h3-6H,1-2H3
• Isomères SMILES: CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)C(F)(F)F)C
• PubChem CID: 3164070
• Poids moléculaire: 337.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Pyrimidones 1,2,4-triazines Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Trifluoromethylbenzene - Pyrimidone - Pyrimidine - Triazine - 1,2,4-triazine - Vinylogous amide - Heteroaromatic compound - Lactam - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 40 mg/mL (118.6 mM); Ethanol: 2 mg/mL (5.93 mM); Water: Insoluble
• DMSO (mg/mL) Solubilité maximale: 40
• DMSO (mM) Solubilité maximale: 118.602858328886
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 337.260 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 337.079 Da
• Monoisotopic Mass: 337.079 Da
• Topological Polar Surface Area: 77.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 674.000
• 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