compound 34h [PMID: 27055065]   

GtoPdb Ligand ID: 9169

Synonyms: example 77 [WO2014037750]
Compound class: Synthetic organic
Comment: 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).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 89.78
Molecular weight 431.24
XLogP 4.43
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(ccc1Nc1ncc2c(n1)c(ncc2)NC(C(C)(C)C)C)c1cnn(c1)C
Isomeric SMILES COc1cc(ccc1Nc1ncc2c(n1)c(ncc2)N[C@H](C(C)(C)C)C)c1cnn(c1)C
InChI InChI=1S/C24H29N7O/c1-15(24(2,3)4)28-22-21-17(9-10-25-22)12-26-23(30-21)29-19-8-7-16(11-20(19)32-6)18-13-27-31(5)14-18/h7-15H,1-6H3,(H,25,28)(H,26,29,30)/t15-/m0/s1
InChI Key XTJZKALDRPVFSN-HNNXBMFYSA-N
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
GtoPdb PubChem SID 315661252
PubChem CID 73386882
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