NMS-P715

Ligand id: 9401

Name: NMS-P715

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 126.3
Molecular weight 676.31
XLogP 6.23
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
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
compound 15 [PMID: 21723120] | NMSP715
Database Links
BindingDB Ligand 50349102
CAS Registry No. 202055-34-2 (source: PubChem)
ChEMBL Ligand CHEMBL1236095
PubChem CID 44556162
RCSB PDB Ligand SVE
Search Google for chemical match using the InChIKey JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone JFOAJUGFHDCBJJ
Search UniChem for chemical match using the InChIKey JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone JFOAJUGFHDCBJJ
SynPHARM 84037 (in complex with TTK protein kinase)
Comments
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.