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

CAS: 878419-78-4 Cat. No.: W412232 Formula: C₁₄H₁₀F₃N₅O₂ Peso molecolare: 337.26 PubChem CID: 3164070

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Information

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

Targets

WalR

Specifications

Specifiche e purezza

Moligand™, ≥98%

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Purezza

≥98%

Proprietà del prodotto

• ALogP: 2.173
• Legame rotabile: 2

Nomi e identificatori

• Pubchem Sid: 504762496
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762496
• Sorrisi canonici: 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
• Isomeri SMILES: CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=C(C=C3)C(F)(F)F)C
• PubChem CID: 3164070
• Peso molecolare: 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
• Descrizione: 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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility (25°C) In vitro DMSO: 40 mg/mL (118.6 mM); Ethanol: 2 mg/mL (5.93 mM); Water: Insoluble
• DMSO (mg/mL) Solubilità massima: 40
• DMSO (mM) Solubilità massima: 118.602858328886
• Acqua (mg/mL) Solubilità massima: ＜1
• Peso molecolare: 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