compound 61 [PMID: 36221183]   Click here for help

GtoPdb Ligand ID: 12224

Compound class: Synthetic organic
Comment: This compound is a dual inhibitor of the deubiquitinating enzymes OTUB1 and USP8 [1]. It was developed for anti-tumour potential.
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 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 72.64
Molecular weight 426.83
XLogP 4.02
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CN1CC[C@H](C1)Oc1ccc(c(c1Cl)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)F
Isomeric SMILES O=C1c2c(oc(c3c(F)ccc(O[C@@H]4CCN(C)C4)c3Cl)n2)C(=O)c2c1cccc2
InChI InChI=1S/C22H16ClFN2O4/c1-26-9-8-11(10-26)29-15-7-6-14(24)16(17(15)23)22-25-18-19(27)12-4-2-3-5-13(12)20(28)21(18)30-22/h2-7,11H,8-10H2,1H3/t11-/m1/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel