CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Solubility | 8.45e-02 g/L |
COMPUTED DESCRIPTORS
| Molecular Weight | 473.6 g/mol |
|---|---|
| XLogP3 | 2.2 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 11 |
| Exact Mass | 473.26381923 g/mol |
| Monoisotopic Mass | 473.26381923 g/mol |
| Topological Polar Surface Area | 146 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 731 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Ximelagatran is a member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has a role as an anticoagulant, a prodrug, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a member of azetidines, an amidoxime, a secondary amino compound, an ethyl ester, a carboxamide, a tertiary carboxamide and a secondary carboxamide. It is functionally related to a melagatran. It is a tautomer of a ximelagatran (hydroxylamine form).