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416901-58-1

416901-58-1 structural image
Product Name: COX-2 INHIBITOR I
Formula: C18H16ClNO4S
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COMPUTED DESCRIPTORS

Molecular Weight 377.8 g/mol
XLogP3 3.6
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 5
Exact Mass 377.0488569 g/mol
Monoisotopic Mass 377.0488569 g/mol
Topological Polar Surface Area 73.8 Ų
Heavy Atom Count 25
Formal Charge 0
Complexity 582
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
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

LM-1685 is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an indolyl carboxylate ester, a sulfone, a member of monochlorobenzenes and a methyl ester.