MLN0905

Ligand id: 9402

Name: MLN0905

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 98.06
Molecular weight 486.18
XLogP 4.55
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-[[5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
Synonyms
compound 12c [PMID: 22070629]
Database Links
CAS Registry No. 1228960-69-7 (source: PubChem)
ChEMBL Ligand CHEMBL1945805
PubChem CID 46235922
Search Google for chemical match using the InChIKey CODBZFJPKJDNDT-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CODBZFJPKJDNDT
Search UniChem for chemical match using the InChIKey CODBZFJPKJDNDT-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CODBZFJPKJDNDT
Comments
MLN0905 is an orally bioavailable inhibitor of Polo-like kinase 1 (PLK1) with in vivo antitumour activity [1]. Despite apparent off-target binding in a kinase profile screen, none of these targets would be expected to produce the cellular and pharmacodynamic effects associated with MLN0905, and in fact the phenotype observed with MLN0905 inhibition is consistent with that observed with PLK1 knockdown by RNAi and other PLK1 inhibitors.