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

CAS: 1071638-38-4 Cat. No.: M126408 Molecular Weight: 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

Overview

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

Specifications

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-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

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

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™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: COC1=C(C=C(C=C1)CCN2CNC(=NC2)SCC3=CC=C(C=C3)Cl)OC.Cl
• Molecular Weight: 442.40

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: DMSO
• Sensitivity: Moisture sensitive
• Molecular Weight: 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

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