TRANS-N-(4-(4-AMINO-1-(4-MORPHOLINOCYCLOHEXYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)PHENYL)-7-CHLOROBENZO[D]OXAZOL-2-AMINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HAJVSTFCLZBFNA-MXVIHJGJSA-N
Smiles Nc1ncnc2c1c(nn2[C@@H]3CC[C@H](CC3)N4CCOCC4)c5ccc(Nc6oc7c(Cl)cccc7n6)cc5
InChI
InChI=1S/C28H29ClN8O2/c29-21-2-1-3-22-25(21)39-28(34-22)33-18-6-4-17(5-7-18)24-23-26(30)31-16-32-27(23)37(35-24)20-10-8-19(9-11-20)36-12-14-38-15-13-36/h1-7,16,19-20H,8-15H2,(H,33,34)(H2,30,31,32)/t19-,20-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H29ClN8O2
Molecular Weight 545.04
AlogP 5.11
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 120.15
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- 41.69-42 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 41.69-42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1258118
CONTENTS