C-215 , CAS No.912780-51-9

CAS: 912780-51-9 Cat. No.: C412402 分子式: C₁₇H₁₇Cl₂N₃ 分子量: 334.2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Information

C-215 is a novel mycobacterial membrane protein large 3 (MmpL3) inhibitor with MIC90 of 16 uM against M. tuberculosis.

Specifications

生化学的・生理学的メカニズム

C-215 is a novel mycobacterial membrane protein large 3 (MmpL3) inhibitor with MIC90 of 16 uM against M. tuberculosis.

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。

名前と識別子

• カノニカル・スマイル: CCCN1C=NC2=C1C=CC(=C2)NCC3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-1-propylbenzimidazol-5-amine
• InChIKey: PWEPSIFNTIQCNN-UHFFFAOYSA-N
• INCHI: 1S/C17H17Cl2N3/c1-2-7-22-11-21-16-9-14(5-6-17(16)22)20-10-12-3-4-13(18)8-15(12)19/h3-6,8-9,11,20H,2,7,10H2,1H3
• 異性体SMILES: CCCN1C=NC2=C1C=CC(=C2)NCC3=C(C=C(C=C3)Cl)Cl
• 分子量: 334.2
• Reaxy-Rn: 26636979
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26636979&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenylmethylamines Dichlorobenzenes Benzylamines Secondary alkylarylamines Aralkylamines N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzylamine - 1,3-dichlorobenzene - Phenylmethylamine - Chlorobenzene - Aralkylamine - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Imidazole - Heteroaromatic compound - Azole - Azacycle - Secondary amine - Hydrocarbon derivative - Organic nitrogen compound - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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

作用メカニズム

化学的性質と物理的性質

• 分子量: 334.200 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 333.08 Da
• Monoisotopic Mass: 333.08 Da
• Topological Polar Surface Area: 29.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 355.000
• 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