Synonyms
Status
Molecule Category Free-form
UNII U1JK633AYI
EPA CompTox DTXSID10196488

Structure

InChI Key RAHBGWKEPAQNFF-UHFFFAOYSA-N
Smiles CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChI
InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N5O
Molecular Weight 373.46
AlogP 4.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 78.94
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Platelet-derived growth factor receptor inhibitor INHIBITOR PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2-90 3.2-880 - -

Target Conservation

Protein: Tyrosine-protein kinase receptor RET

Description: Proto-oncogene tyrosine-protein kinase receptor Ret

Organism : Homo sapiens

P07949 ENSG00000165731
Protein: Platelet-derived growth factor receptor

Description: Platelet-derived growth factor receptor beta

Organism : Homo sapiens

P09619 ENSG00000113721
Protein: Stem cell growth factor receptor

Description: Mast/stem cell growth factor receptor Kit

Organism : Homo sapiens

P10721 ENSG00000157404
Protein: Platelet-derived growth factor receptor

Description: Platelet-derived growth factor receptor alpha

Organism : Homo sapiens

P16234 ENSG00000134853
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 1

Organism : Homo sapiens

P17948 ENSG00000102755
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 3

Organism : Homo sapiens

P35916 ENSG00000037280
Protein: Vascular endothelial growth factor receptor

Description: Vascular endothelial growth factor receptor 2

Organism : Homo sapiens

P35968 ENSG00000128052

Cross References

Resources Reference
ChEBI 51098
ChEMBL CHEMBL572881
DrugBank DB05575
FDA SRS U1JK633AYI
Guide to Pharmacology 5660
PDB 706
PharmGKB PA166118340
PubChem 11667893
SureChEMBL SCHEMBL187470
ZINC ZINC000018710082