compound 15 [PMID: 24900237]

Ligand id: 8220

Name: compound 15 [PMID: 24900237]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 122.47
Molecular weight 496.2
XLogP 1.96
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-ethyl-6-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
Database Links
BindingDB Ligand 50385590
ChEMBL Ligand CHEMBL2042829
PubChem CID 25229528
Search Google for chemical match using the InChIKey GLGNXYJARSMNGJ-VKTIVEEGSA-N
Search Google for chemicals with the same backbone GLGNXYJARSMNGJ
Search UniChem for chemical match using the InChIKey GLGNXYJARSMNGJ-VKTIVEEGSA-N
Search UniChem for chemicals with the same backbone GLGNXYJARSMNGJ
Comments
Compound 15 is the lead compound identified in a medicinal chemistry study to identify orally available anaplastic lymphoma kinase (ALK) inhibitors with antitumor activity [1].