Structure

InChI Key FYJROXRIVQPKRY-UHFFFAOYSA-N
Smile CS(=O)(=O)O.N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChI
InChI=1S/C24H23N5O.CH4O3S/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)29-23(30)21-4-3-13-27-22(21)28-16-18-9-14-26-15-10-18;1-5(2,3)4/h3-10,13-15H,1-2,11-12,16H2,(H,27,28)(H,29,30);1H3,(H,2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H27N5O4S
Molecular Weight 493.59
AlogP 4.68
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 90.7
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 30.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Vascular endothelial growth factor receptor 2 inhibitor
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 1 - - -
Enzyme Transferase
- - - - 6.935

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Stomach Neoplasms 3 D013274 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Carcinoma, Hepatocellular 3 D006528 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 3 D002289 ClinicalTrials
Triple Negative Breast Neoplasms 2 D064726 ClinicalTrials
Esophageal Neoplasms 2 D004938 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Thyroid Neoplasms 2 D013964 ClinicalTrials
Nasopharyngeal Carcinoma 2 D000077274 ClinicalTrials
Small Cell Lung Carcinoma 2 D055752 ClinicalTrials
Osteosarcoma 2 D012516 ClinicalTrials
Carcinoma, Adenoid Cystic 2 D003528 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Adenocarcinoma 2 D000230 ClinicalTrials
Colorectal Neoplasms 2 D015179 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Cross References

Resources Reference
ChEMBL CHEMBL3545414
EPA CompTox DTXSID80153427
FDA SRS TK02X14ASJ
PubChem 45139106
SureChEMBL SCHEMBL21847695