212321-83-0

Basic information

• Product Name: 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoic acid
• Synonyms: 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoic acid
• CAS NO: 212321-83-0
• Molecular Weight: 488.521
• Mol File: 212321-83-0.mol

Chemical Properties

• CAS DataBase Reference: 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoic acid(212321-83-0)
• EPA Substance Registry System: 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoic acid(212321-83-0)

Safety Data

• Hazardous Substances Data: 212321-83-0(Hazardous Substances Data)

Upstream product

• 767270-91-7 ethyl 3-(2-(((4-carbamimidoylphenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoate 
• 212322-70-8 ethyl 3-(2-(((4-cyanophenyl)amino)methyl)-N-(3-fluorophenyl)-1-methyl-1H-benzo[d]imidazole-5-carboxamido)propanoate 
• 372-19-0 meta-fluoroaniline 
• 82357-48-0 4-methylamino-3-nitro-benzoic acid chloride 
• 41263-74-5 4-(methylamino)-3-nitrobenzoic acid 
• 96-99-1 4-chloro-3-nitrobenzoate 
• 212321-80-7 1-methyl-2-[N-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(3-fluorophenyl)-N-(2-ethoxycarbonylethyl)-amide-hydrochloride 

Relevant articles and documents

Design, synthesis, biological evaluation and molecular docking studies of dabigatran analogs as potential thrombin inhibitors

A series of fluorinated dabigatran analogs were designed and synthesized. All the target compounds were characterized by 1H NMR, 13C NMR, and FT-ICR-MS. The thrombin inhibitory activities of the new synthesized compounds were also evaluated in vitro. The results show that compound 12a has the highest IC50 of thrombin inhibition (IC50 = 5.41 nM). Moreover, molecular docking simulation was carried out to elucidate the conformations of the compounds and key amino acid residues at the active site of thrombin protein. The results show there is an appropriate relationship between IC50 and the docking scores for compounds 12a-e. We suggest that the hydrogen bond interaction between Asp189, Gly219 of thrombin and the compounds appear to play major role in thrombin inhibition.

Disubstituted bicyclic heterocycles, the preparations and the use thereof as pharmaceutical compositions

New disubstituted bicyclic heterocycles of general formula Ra-A-Het-B-Ar-E (I)Compounds of the above general formula I, wherein E denotes an RbNH-C(=NH)- group, have valuable pharmacological properties, particularly a thrombin-inhibiting effect and the effect of prolonging thrombin time, and those wherein E denotes a cyano group, are valuable intermediates for preparing the other compounds of general formula I. Exemplary compounds of formula I are: (a) 1-Methyl-2-[N-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-phenyl-N-(2-hydroxycarbonylethyl)-amide, (b) 1-Methyl-2-[N-(4-amidinophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(hydroxycarbonylmethyl)-amide, (c) 1-Methyl-2-[N-(4-amidino-2-methoxy-phenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(hydroxycarbonylmethyl)-amide, and (d) 1-Methyl-2-[N-[4-(N-n-hexyloxycarbonylamidino)phenyl]aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl) amide.