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192939-46-1

192939-46-1 structural image
Product Name: EXANTA
Formula: C24H35N5O5
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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was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage.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).