Synonyms
Status
Molecule Category Mixture
UNII F2UH9R2JT6
EPA CompTox DTXSID501019043

Structure

InChI Key IFPPYSWJNWHOLQ-UHFFFAOYSA-N
Smiles CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChI
InChI=1S/C26H27Cl2N5O2/c1-4-33(5-2)13-14-35-19-11-9-18(10-12-19)30-26-29-16-17-15-20(25(34)32(3)24(17)31-26)23-21(27)7-6-8-22(23)28/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H27Cl2N5O2
Molecular Weight 512.44
AlogP 5.77
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 72.28
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 35.0

Pharmacology

Mechanism of Action Action Reference
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR PubMed
Fibroblast growth factor receptor 1 inhibitor INHIBITOR PubMed
Platelet-derived growth factor receptor beta inhibitor INHIBITOR PubMed
Tyrosine-protein kinase SRC inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aves
- 9 - - -
Gallus gallus
- 9 - - -
Homo sapiens
- 7-520 5-247 0.8-2 -
Mus musculus
- 1.1-350 - - -
Rattus norvegicus
- 5-340 - - -

Target Conservation

Protein: Epidermal growth factor receptor erbB1

Description: Epidermal growth factor receptor

Organism : Homo sapiens

P00533 ENSG00000146648
Protein: Platelet-derived growth factor receptor beta

Description: Platelet-derived growth factor receptor beta

Organism : Homo sapiens

P09619 ENSG00000113721
Protein: Fibroblast growth factor receptor 1

Description: Fibroblast growth factor receptor 1

Organism : Homo sapiens

P11362 ENSG00000077782
Protein: Tyrosine-protein kinase SRC

Description: Proto-oncogene tyrosine-protein kinase Src

Organism : Homo sapiens

P12931 ENSG00000197122

Cross References

Resources Reference
CAS NUMBER 185039-89-8
ChEMBL CHEMBL49120
FDA SRS F2UH9R2JT6
Guide to Pharmacology 8183
PDB 96M
SureChEMBL SCHEMBL133914
ZINC ZINC000001486219
CAS NUMBER 185039-89-8
ChEMBL CHEMBL3545196
FDA SRS F2UH9R2JT6
SureChEMBL SCHEMBL15106017