2-(2-(4-(4-AMINO-5-(3-METHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)PHENOXY)ETHYLAMINO)-N-METHYLACETAMIDE

/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 SSJLKPMRPVKRDP-UHFFFAOYSA-N
Smiles CNC(=O)CNCCOc1ccc(cc1)n2cc(c3cccc(OC)c3)c4c(N)ncnc24
InChI
InChI=1S/C24H26N6O3/c1-26-21(31)13-27-10-11-33-18-8-6-17(7-9-18)30-14-20(16-4-3-5-19(12-16)32-2)22-23(25)28-15-29-24(22)30/h3-9,12,14-15,27H,10-11,13H2,1-2H3,(H,26,31)(H2,25,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26N6O3
Molecular Weight 446.5
AlogP 2.27
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 116.32
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 39.81 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 39.81 - - -

Cross References

Resources Reference
ChEMBL CHEMBL475355
PubChem 44565569
CONTENTS