compound 38 [PMID: 24915291]   Click here for help

GtoPdb Ligand ID: 8145

Compound class: Synthetic organic
Comment: Compound 38 is an analogue assessed in a study to design covalent irreversible inhibitors of Bruton's tyrosine kinase (Btk) [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 11
Hydrogen bond donors 5
Rotatable bonds 15
Topological polar surface area 154.21
Molecular weight 617.2
XLogP 3.69
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C=CC(=O)NCC(=O)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F
Isomeric SMILES C=CC(=O)NCC(=O)Nc1cccc(c1)Nc1ncc(cn1)NC(=O)c1cc(ccc1C)NC(=O)c1cccc(c1)C(F)(F)F
InChI InChI=1S/C31H26F3N7O4/c1-3-26(42)35-17-27(43)38-21-8-5-9-22(13-21)41-30-36-15-24(16-37-30)40-29(45)25-14-23(11-10-18(25)2)39-28(44)19-6-4-7-20(12-19)31(32,33)34/h3-16H,1,17H2,2H3,(H,35,42)(H,38,43)(H,39,44)(H,40,45)(H,36,37,41)
InChI Key SMOPKEHQPPXRSH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-methyl-N-[2-({3-[2-(prop-2-enamido)acetamido]phenyl}amino)pyrimidin-5-yl]-5-[3-(trifluoromethyl)benzamido]benzamide
Database Links Click here for help
ChEMBL Ligand CHEMBL3290148
GtoPdb PubChem SID 249565825
PubChem CID 71556703
Search Google for chemical match using the InChIKey SMOPKEHQPPXRSH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone SMOPKEHQPPXRSH
UniChem Compound Search for chemical match using the InChIKey SMOPKEHQPPXRSH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey SMOPKEHQPPXRSH-UHFFFAOYSA-N