WNY0824   Click here for help

GtoPdb Ligand ID: 12143

Synonyms: compound 9b [PMID: 32088495] | PLK1/BRD4-IN-1 | WNY-0824
Compound class: Synthetic organic
Comment: WNY0824 is a dual inhibitor of bromodomain (BET) containing kinases and polo-like kinase 1 (PLK1) [1]. It was designed during the process to identify novel anticancer agents.
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 9
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 112.81
Molecular weight 573.35
XLogP 7.21
No. Lipinski's rules broken 1
Click here for help
Canonical SMILES COc1cc(ccc1Nc1ncc2c(n1)N(CC1CCCCC1)[C@@H](c1n2c(C)nn1)CC)C(=O)NC1CCN(CC1)C
Isomeric SMILES CC[C@H]1N(CC2CCCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2n2c(C)nnc12
InChI InChI=1S/C31H43N9O2/c1-5-25-29-37-36-20(2)40(29)26-18-32-31(35-28(26)39(25)19-21-9-7-6-8-10-21)34-24-12-11-22(17-27(24)42-4)30(41)33-23-13-15-38(3)16-14-23/h11-12,17-18,21,23,25H,5-10,13-16,19H2,1-4H3,(H,33,41)(H,32,34,35)/t25-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 9b [PMID: 32088495] | PLK1/BRD4-IN-1 | WNY-0824
Database Links Click here for help
BindingDB Ligand 50551271
ChEMBL Ligand CHEMBL4747491
GtoPdb PubChem SID 472319265
PubChem CID 156775102
Search Google for chemical match using the InChIKey QUMCIHKVKQYNPA-RUZDIDTESA-N
Search Google for chemicals with the same backbone QUMCIHKVKQYNPA
UniChem Compound Search for chemical match using the InChIKey QUMCIHKVKQYNPA-RUZDIDTESA-N
UniChem Connectivity Search for chemical match using the InChIKey QUMCIHKVKQYNPA-RUZDIDTESA-N