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].
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2D Structure
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Physico-chemical Properties
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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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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