NMS-P937   Click here for help

GtoPdb Ligand ID: 7918

Synonyms: NMS P937 | NMS-1286937 | NMS1286937
PDB Ligand
Compound class: Synthetic organic
Comment: NMS-P937 is an orally available, selective polo-like kinase 1 (PLK1) inhibitor. Its discovery is described in [1], where it is compound 7g.
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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)
InChI Key QHLVBNKYJGBCQJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
Synonyms Click here for help
NMS P937 | NMS-1286937 | NMS1286937
Database Links Click here for help
CAS Registry No. 1034616-18-6
ChEMBL Ligand CHEMBL1738758
GtoPdb PubChem SID 249565601
PubChem CID 49792852
RCSB PDB Ligand 937
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SynPHARM 80808 (in complex with polo like kinase 1)