Synonyms
Status
Molecule Category Free-form
UNII G1PEG5Q9Y2
EPA CompTox DTXSID60993606

Structure

InChI Key FGTCROZDHDSNIO-UHFFFAOYSA-N
Smiles O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccnc2ccccc12
InChI
InChI=1S/C22H16F3N3O2S/c23-22(24,25)30-16-7-5-15(6-8-16)28-21(29)20-19(10-12-31-20)27-13-14-9-11-26-18-4-2-1-3-17(14)18/h1-12,27H,13H2,(H,28,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H16F3N3O2S
Molecular Weight 443.45
AlogP 6.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 63.25
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 31.0

Pharmacology

Mechanism of Action Action Reference
Stem cell growth factor receptor inhibitor INHIBITOR PubMed PubMed
Vascular endothelial growth factor receptor inhibitor INHIBITOR PubMed PubMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 80 - - 70-75

Target Conservation

Protein: Stem cell growth factor receptor

Description: Mast/stem cell growth factor receptor Kit

Organism : Homo sapiens

P10721 ENSG00000157404
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
CAS NUMBER 728033-96-3
ChEBI 91433
ChEMBL CHEMBL1614710
DrugBank DB05913
FDA SRS G1PEG5Q9Y2
Guide to Pharmacology 9383
PubChem 9868037
SureChEMBL SCHEMBL633719
ZINC ZINC000003962535