example 6 [WO2015079417A1]

Ligand id: 10457

Name: example 6 [WO2015079417A1]

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 110.44
Molecular weight 507.21
XLogP 4.1
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[6-amino-5-[2-[methyl(prop-2-enoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
Synonyms
remibrutinib (proposed INN)
Comments
This chemical structure matches the IUPAC name that was submitted to the WHO for the INN remibrutinib (INN proposed list 121, August 2019). It is one of the examples claimed in Novartis' patent WO2015079417A1 [1], for novel amino pyrimidine derivatives that act as Bruton's tyrosine kinase (BTK) inhibitors and which claims their potential to treat autoimmune disorders, inflammatory/allergic diseases, transplant rejection and cancers of hematopoietic origin or solid tumours. Novartis' online global pipeline page lists one BTK inhibitor in their immunology program, coded LOU064. However, until the structure of LOU064 is formally disclosed, its relationship to patent example 6 and remibrutinib remains speculative.
Database Links
CAS Registry No. 1787294-07-8 (source: WHO INN record)
GtoPdb PubChem SID 385612217
PubChem CID 118107483
Search Google for chemical match using the InChIKey CUABMPOJOBCXJI-UHFFFAOYSA-N
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Search UniChem for chemical match using the InChIKey CUABMPOJOBCXJI-UHFFFAOYSA-N
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