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 PubMed PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 1 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Stomach Neoplasms 3 D013274 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Thyroid Neoplasms 3 D013964 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 3 D002289 ClinicalTrials
Small Cell Lung Carcinoma 3 D055752 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Carcinoma, Hepatocellular 3 D006528 ClinicalTrials
Ovarian Neoplasms 3 D010051 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Stomach Neoplasms 3 D013274 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Colorectal Neoplasms 3 D015179 ClinicalTrials
Thyroid Neoplasms 3 D013964 ClinicalTrials
Triple Negative Breast Neoplasms 2 D064726 ClinicalTrials
Esophageal Neoplasms 2 D004938 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Ascites 2 D001201 ClinicalTrials
Carcinoma 2 D002277 ClinicalTrials
Adenocarcinoma of Lung 2 D000077192 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Uterine Cervical Neoplasms 2 D002583 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Gallbladder Neoplasms 2 D005706 ClinicalTrials
Hypopharyngeal Neoplasms 2 D007012 ClinicalTrials
Neoplasm Metastasis 2 D009362 ClinicalTrials
Liver Neoplasms 2 D008113 ClinicalTrials
Uterine Cervical Neoplasms 2 D002583 ClinicalTrials
Biliary Tract Neoplasms 2 D001661 ClinicalTrials
Esophageal Neoplasms 2 D004938 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Gestational Trophoblastic Disease 2 D031901 ClinicalTrials
Medulloblastoma 2 D008527 ClinicalTrials
Cholangiocarcinoma 2 D018281 ClinicalTrials
Colonic Neoplasms 2 D003110 ClinicalTrials
Glioma 2 D005910 ClinicalTrials
Prostatic Neoplasms, Castration-Resistant 2 D064129 ClinicalTrials
Esophageal Neoplasms 2 D004938 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Carcinoma, Renal Cell 2 D002292 ClinicalTrials
Nasopharyngeal Neoplasms 2 D009303 ClinicalTrials
Osteosarcoma 2 D012516 ClinicalTrials
Carcinoma, Adenoid Cystic 2 D003528 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Head and Neck Neoplasms 2 D006258 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Neoplasms 2 D009369 ClinicalTrials
Glioma 2 D005910 ClinicalTrials
Carcinoma, Squamous Cell 2 D002294 ClinicalTrials
Melanoma 2 D008545 ClinicalTrials
Lung Neoplasms 2 D008175 ClinicalTrials
Pancreatic Neoplasms 2 D010190 ClinicalTrials
Biliary Tract Neoplasms 2 D001661 ClinicalTrials
Mouth Neoplasms 1 D009062 ClinicalTrials
Lymphoma 1 D008223 ClinicalTrials

Cross References

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