evobrutinib

Ligand id: 9752

Name: evobrutinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 93.37
Molecular weight 429.22
XLogP 4.11
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
International Nonproprietary Names
INN number INN
10394 evobrutinib
Synonyms
A250 [WO2012170976] | M-2951 | M2951 | MSC 2364447 | MSC-2364447C | MSC2364447C
Comments
Evobrutinib is a Bruton's tyrosine kinase Inhibitor discovered by Merck, that has clinical potential across multiple autoimmune conditions (including rheumatoid arthritis, systemic lupus erythematosus, multiple sclerosis). The chemical structure is claimed as A250 in patent WO2012170976 [2].
Database Links
CAS Registry No. 1415823-73-2 (source: WHO INN record)
GtoPdb PubChem SID 354702225
PubChem CID 71479709
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