2-(2-(4-(4-AMINO-5-(3-FLUOROPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENOXY)ETHYLAMINO)ETHANOL

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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 XEKYHSJZQJBCGD-UHFFFAOYSA-N
Smiles Nc1ncnc2c1c(cn2c3ccc(OCCNCCO)cc3)c4cccc(F)c4
InChI
InChI=1S/C22H22FN5O2/c23-16-3-1-2-15(12-16)19-13-28(22-20(19)21(24)26-14-27-22)17-4-6-18(7-5-17)30-11-9-25-8-10-29/h1-7,12-14,25,29H,8-11H2,(H2,24,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22FN5O2
Molecular Weight 407.44
AlogP 2.89
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 98.22
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 19.95 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 19.95 - - -

Cross References

Resources Reference
ChEMBL CHEMBL474657
PubChem 44565879
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