compound 1 [Cruz-López et al., 2019]   Click here for help

GtoPdb Ligand ID: 10574

Compound class: Synthetic organic
Comment: This macrocyclic compound is reported as a selective inhibitor of AXL kinase activity [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 2
Rotatable bonds 2
Topological polar surface area 145.21
Molecular weight 560.26
XLogP 3.19
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES N1CCN(CC1)c1ccc(cn1)c1nn2c3c1cnc(n3)NCc1nnn(c1)Cc1ccc(Cn3cc(C2)nn3)cc1
Isomeric SMILES N1CCN(CC1)c1ccc(cn1)c1nn2c3c1cnc(n3)NCc1nnn(c1)Cc1ccc(Cn3cc(C2)nn3)cc1
InChI InChI=1S/C28H28N14/c1-3-20-4-2-19(1)14-40-16-22(34-37-40)12-31-28-32-13-24-26(21-5-6-25(30-11-21)39-9-7-29-8-10-39)36-42(27(24)33-28)18-23-17-41(15-20)38-35-23/h1-6,11,13,16-17,29H,7-10,12,14-15,18H2,(H,31,32,33)
InChI Key PXBYPIWEYSTETR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 404859021
Search Google for chemical match using the InChIKey PXBYPIWEYSTETR-UHFFFAOYSA-N
Search Google for chemicals with the same backbone PXBYPIWEYSTETR
UniChem Compound Search for chemical match using the InChIKey PXBYPIWEYSTETR-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey PXBYPIWEYSTETR-UHFFFAOYSA-N