5-(4-METHOXY-PHENYL)-7-PHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YLAMINE

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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 KOFGCEDKGQUYDQ-UHFFFAOYSA-N
Smiles COc1ccc(cc1)c2cn(c3ccccc3)c4ncnc(N)c24
InChI
InChI=1S/C19H16N4O/c1-24-15-9-7-13(8-10-15)16-11-23(14-5-3-2-4-6-14)19-17(16)18(20)21-12-22-19/h2-12H,1H3,(H2,20,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H16N4O
Molecular Weight 316.36
AlogP 3.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 65.96
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 158.49 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 158.49 - - -

Cross References

Resources Reference
ChEMBL CHEMBL176705
PubChem 354479
SureChEMBL SCHEMBL7848142
ZINC ZINC01609268
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