N-(4-(4-AMINO-7-((1S,4S)-4-(4-METHYLPIPERAZIN-1-YL)CYCLOHEXYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-2-FLUOROPHENYL)-5,7-DIMETHYLBENZO[D]OXAZOL-2-AMINE

/static/temp/default.svg Search structure
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 HTKPXHSTHMGWJY-OYRHEFFESA-N
Smiles CN1CCN(CC1)[C@@H]2CC[C@@H](CC2)n3cc(c4ccc(Nc5oc6c(Br)cc(C)cc6n5)c(F)c4)c7c(N)ncnc37
InChI
InChI=1S/C31H34BrFN8O/c1-18-13-23(32)28-26(14-18)38-31(42-28)37-25-8-3-19(15-24(25)33)22-16-41(30-27(22)29(34)35-17-36-30)21-6-4-20(5-7-21)40-11-9-39(2)10-12-40/h3,8,13-17,20-21H,4-7,9-12H2,1-2H3,(H,37,38)(H2,34,35,36)/t20-,21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H34BrFN8O
Molecular Weight 633.56
AlogP 6.38
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 101.27
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 42.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- 93.33-94 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 93.33-94 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1256418
SureChEMBL SCHEMBL6107989
CONTENTS