3-(4-AMINO-7-(3-(2-(2-METHOXYETHYLAMINO)ETHOXY)PHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)PHENOL

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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 ZCBZLGIMUDCCMQ-UHFFFAOYSA-N
Smiles COCCNCCOc1cccc(c1)n2cc(c3cccc(O)c3)c4c(N)ncnc24
InChI
InChI=1S/C23H25N5O3/c1-30-10-8-25-9-11-31-19-7-3-5-17(13-19)28-14-20(16-4-2-6-18(29)12-16)21-22(24)26-15-27-23(21)28/h2-7,12-15,25,29H,8-11H2,1H3,(H2,24,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H25N5O3
Molecular Weight 419.48
AlogP 2.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 107.45
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
- 7.94 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7.94 - - -

Cross References

Resources Reference
ChEMBL CHEMBL475156
PubChem 44565567
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