MAC13243 - Moligand™, ≥98% , CAS No.1071638-38-4

CAS: 1071638-38-4 Cat. No.: M126408 分子式: C₂₀H₂₅Cl₂N₃O₂S 分子量: 442.40

GRADE & PURITY Moligand™, ≥98%

Synonyms

F84905 | AKOS030526236 | HY-14456A | 1071638-38-4 | CID 2806781 | MAC13243 | DTXSID20384516 | 6-[(4-chlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride | MAC13243 HCl | 6-((4-Chlorobenzyl)thio)-3-(3,4-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

MAC13243, an antibacterial agent, is an inhibitor of bacterial lipoprotein targeting chaperone, LolA. MAC13243 is an antibacterial agent with Gram-negative selectivity.

Specifications

同義語

F84905 | AKOS030526236 | HY-14456A | 1071638-38-4 | CID 2806781 | MAC13243 | DTXSID20384516 | 6-[(4-chlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride | MAC13243 HCl | 6-((4-Chlorobenzyl)thio)-3-(3,4-

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

MAC13243, a molecule that belongs to a new chemical class and that has a unique mechanism and promising activity against multidrug-resistant Pseudomonas aeruginosa. MAC13243 inhibits the function of the LolA protein and represents a new c

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• パブケム・シド: 528765415
• カノニカル・スマイル: COC1=C(C=C(C=C1)CCN2CNC(=NC2)SCC3=CC=C(C=C3)Cl)OC.Cl
• IUPAC Name: 6-[(4-chlorophenyl)methylsulfanyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazine;hydrochloride
• InChIKey: VCJIDISBDZWDOJ-UHFFFAOYSA-N
• INCHI: 1S/C20H24ClN3O2S.ClH/c1-25-18-8-5-15(11-19(18)26-2)9-10-24-13-22-20(23-14-24)27-12-16-3-6-17(21)7-4-16;/h3-8,11H,9-10,12-14H2,1-2H3,(H,22,23);1H
• 異性体SMILES: COC1=C(C=C(C=C1)CCN2CNC(=NC2)SCC3=CC=C(C=C3)Cl)OC.Cl
• 分子量: 442.40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Chlorobenzenes 1,3,5-triazines Aryl chlorides Isothioureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidamides Hydrocarbon derivatives Hydrochlorides Imines Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Triazine - 1,3,5-triazine - Isothiourea - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Organoheterocyclic compound - Azacycle - Organic 1,3-dipolar compound - Ether - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Imine - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Hydrochloride - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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

化学的性質と物理的性質

• 溶解度: DMSO
• 感度: Moisture sensitive
• 分子量: 442.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 441.104 Da
• Monoisotopic Mass: 441.104 Da
• Topological Polar Surface Area: 71.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 474.000
• 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: 2

XLogP3