onvansertib   Click here for help

GtoPdb Ligand ID: 7918

Synonyms: NMS P937 | NMS-1286937 | NMS-P937 | NMS1286937
PDB Ligand
Compound class: Synthetic organic
Comment: Onvansertib (NMS-P937) is an orally available, selective polo-like kinase 1 (PLK1) inhibitor. Its discovery is described in [1], where it is compound 7g.
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 3
Rotatable bonds 8
Topological polar surface area 134.66
Molecular weight 532.22
XLogP 1.5
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES OCCn1nc(c2c1c1nc(ncc1CC2)Nc1cc(ccc1OC(F)(F)F)N1CCN(CC1)C)C(=O)N
Isomeric SMILES OCCn1nc(c2c1c1nc(ncc1CC2)Nc1cc(ccc1OC(F)(F)F)N1CCN(CC1)C)C(=O)N
InChI InChI=1S/C24H27F3N8O3/c1-33-6-8-34(9-7-33)15-3-5-18(38-24(25,26)27)17(12-15)30-23-29-13-14-2-4-16-20(22(28)37)32-35(10-11-36)21(16)19(14)31-23/h3,5,12-13,36H,2,4,6-11H2,1H3,(H2,28,37)(H,29,30,31)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11172 onvansertib
Synonyms Click here for help
NMS P937 | NMS-1286937 | NMS-P937 | NMS1286937
Database Links Click here for help
CAS Registry No. 1034616-18-6 (source: WHO INN record)
ChEMBL Ligand CHEMBL1738758
GtoPdb PubChem SID 249565601
PubChem CID 49792852
RCSB PDB Ligand 937
Search Google for chemical match using the InChIKey QHLVBNKYJGBCQJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QHLVBNKYJGBCQJ
Search PubMed clinical trials onvansertib
Search PubMed titles onvansertib
Search PubMed titles/abstracts onvansertib
SynPHARM 80808 (in complex with polo like kinase 1)
UniChem Compound Search for chemical match using the InChIKey QHLVBNKYJGBCQJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey QHLVBNKYJGBCQJ-UHFFFAOYSA-N