COMPUTED DESCRIPTORS
| Molecular Weight | 429.5 g/mol |
|---|---|
| XLogP3 | -1 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Exact Mass | 429.23760449 g/mol |
| Monoisotopic Mass | 429.23760449 g/mol |
| Topological Polar Surface Area | 149 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 671 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Melagatran is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a carboxamidine, a dicarboxylic acid monoamide, a non-proteinogenic alpha-amino acid, a secondary amino compound and a member of azetidines.