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

CAS: 912780-51-9 Cat. No.: C412402 Molecular Weight: 334.2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

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

Specifications

Biochemical and Physiological Mechanisms

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

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.

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCN1C=NC2=C1C=CC(=C2)NCC3=C(C=C(C=C3)Cl)Cl
• Molecular Weight: 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
    • Class Benzimidazoles

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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