compound 34h [PMID: 27055065]

Ligand id: 9169

Name: compound 34h [PMID: 27055065]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 89.78
Molecular weight 431.24
XLogP 3.39
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
Synonyms
example 77 [WO2014037750]
Database Links
PubChem CID 73386882
Search Google for chemical match using the InChIKey XTJZKALDRPVFSN-HNNXBMFYSA-N
Search Google for chemicals with the same backbone XTJZKALDRPVFSN
Search UniChem for chemical match using the InChIKey XTJZKALDRPVFSN-HNNXBMFYSA-N
Search UniChem for chemicals with the same backbone XTJZKALDRPVFSN
Comments
Compound 34h is an inhibitor of TTK protein kinase (a.k.a. MSP1), active in vivo and with satisfactory pharmacokinetics in rodents [2]. It is one of the compounds claimed in patent WO2014037750 [1] (example 77; (S)-N8-(3,3-dimethylbutan-2-yl)-N2-(2-methoxy-4-(1 -methyl-1 H-pyrazol-4- yl)phenyl)pyrido[3,4-d]pyrimidine-2,8-diamine).