NMS-P715   Click here for help

GtoPdb Ligand ID: 9401

Synonyms: compound 15 [PMID: 21723120] | NMSP715
PDB Ligand
Compound class: Synthetic organic
Comment: NMS-P715 is an orally bioavailable, selective inhibitor of the mitotic kinase MPS1 (dual specificity protein kinase TTK; gene symbol TTK) [1]. Studies showing NMS-P715-induced antitumour activity in vivo support MSP1 as a valid oncology drug target.
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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 12
Topological polar surface area 126.3
Molecular weight 676.31
XLogP 5.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCc1cccc(c1NC(=O)c1nn(c2c1CCc1c2nc(nc1)Nc1ccc(cc1OC(F)(F)F)C(=O)NC1CCN(CC1)C)C)CC
Isomeric SMILES CCc1cccc(c1NC(=O)c1nn(c2c1CCc1c2nc(nc1)Nc1ccc(cc1OC(F)(F)F)C(=O)NC1CCN(CC1)C)C)CC
InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)
InChI Key JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2,6-diethylphenyl)-1-methyl-8-[4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
Synonyms Click here for help
compound 15 [PMID: 21723120] | NMSP715
Database Links Click here for help
BindingDB Ligand 50349102
CAS Registry No. 202055-34-2 (source: PubChem)
ChEMBL Ligand CHEMBL1236095
GtoPdb PubChem SID 328083503
PubChem CID 44556162
RCSB PDB Ligand SVE
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SynPHARM 84037 (in complex with TTK protein kinase)