compound 38 [PMID: 24915291]

Ligand id: 8145

Name: compound 38 [PMID: 24915291]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 15
Topological polar surface area 154.21
Molecular weight 617.2
XLogP 5.73
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-methyl-N-[2-({3-[2-(prop-2-enamido)acetamido]phenyl}amino)pyrimidin-5-yl]-5-[3-(trifluoromethyl)benzamido]benzamide
Database Links
ChEMBL Ligand CHEMBL3290148
PubChem CID 71556703
Search Google for chemical match using the InChIKey SMOPKEHQPPXRSH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SMOPKEHQPPXRSH
Search UniChem for chemical match using the InChIKey SMOPKEHQPPXRSH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone SMOPKEHQPPXRSH
Comments
Compound 38 is an analogue assessed in a study to design covalent irreversible inhibitors of Bruton's tyrosine kinase (Btk) [1].