2-{4-[4-AMINO-5-(3-METHOXY-PHENYL)-PYRROLO[2,3-D]PYRIMIDIN-7-YL]-PHENYL}-N-(2-HYDROXY-ETHYL)-ACETAMIDE

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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 FPPFXZVOJMZPIB-UHFFFAOYSA-N
Smiles COc1cccc(c1)c2cn(c3ccc(CC(=O)NCCO)cc3)c4ncnc(N)c24
InChI
InChI=1S/C23H23N5O3/c1-31-18-4-2-3-16(12-18)19-13-28(23-21(19)22(24)26-14-27-23)17-7-5-15(6-8-17)11-20(30)25-9-10-29/h2-8,12-14,29H,9-11H2,1H3,(H,25,30)(H2,24,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23N5O3
Molecular Weight 417.46
AlogP 2.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 115.29
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

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 CHEMBL175409
SureChEMBL SCHEMBL14040866
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