Regorafenib monohydrateProduct ingredient for Regorafenib
- Name
- Regorafenib monohydrate
- Drug Entry
- Regorafenib
Regorafenib is an orally-administered inhibitor of multiple kinases. It is used for the treatment of metastatic colorectal cancer, advanced gastrointestinal stromal tumours, and hepatocellular carcinoma. FDA approved on September 27, 2012. Approved use of Regorafenib was expanded to treat Hepatocellular Carcinoma in April 2017.
- Accession Number
- DBSALT001750
- Structure
Structure for Regorafenib monohydrate (DBSALT001750)
- Synonyms
- Not Available
- UNII
- MGN125FS9D
- CAS Number
- 1019206-88-2
- Weight
- Average: 500.83
Monoisotopic: 500.0874454 - Chemical Formula
- C21H17ClF4N4O4
- InChI Key
- ZOPOQLDXFHBOIH-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H15ClF4N4O3.H2O/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26;/h2-10H,1H3,(H,27,31)(H2,29,30,32);1H2
- IUPAC Name
- 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide hydrate
- SMILES
- O.CNC(=O)C1=CC(OC2=CC=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C(F)=C2)=CC=N1
- External Links
- Predicted Properties
Property Value Source Water Solubility 0.00102 mg/mL ALOGPS logP 4.53 ALOGPS logP 4.49 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 10.52 Chemaxon pKa (Strongest Basic) 2.02 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.35 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 114.73 m3·mol-1 Chemaxon Polarizability 41.25 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon