
IUPAC name
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILES
CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
Compound class
Antineoplastic Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein;
Therapeutic area
Regorafenib is indicated for the treatment of patients with metastatic colorectal cancer (CRC) who have been previously treated with fluoropyrimidine-, oxaliplatin- and irinotecan-based chemotherapy, an anti-VEGF therapy, and, if KRAS wild type, an anti-EGFR therapy. Regorafenib is also indicated for the treatment of patients with locally advanced, unresectable or metastatic gastrointestinal stromal tumor (GIST) who have been previously treated with imatinib mesylate and sunitinib malate.
Common name
Regorafenib
IUPAC name
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
SMILES
CNC(=O)C1=CC(OC2=CC(F)=C(NC(=O)NC3=CC=C(Cl)C(=C3)C(F)(F)F)C=C2)=CC=N1
INCHI
InChI=1S/C21H15ClF4N4O3/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)
FORMULA
C21H15ClF4N4O3

Common name
Regorafenib
IUPAC name
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
Molecular weight
482.815
clogP
4.213
clogS
-7.500
HBond Acceptor
4
HBond Donor
3
Total Polar Surface Area
92.35
Number of Rings
3
Rotatable Bond
6
Drug ID | Common name | Structure CAS | SMILE | Frequency |
---|---|---|---|---|
FDBF00016 | chlorobenzene |
![]() |
c1ccc(cc1)Cl | 0.0718 |
FDBF00177 | fluoroform |
![]() |
FC(F)F | 0.0704 |
FDBF00378 | fluorobenzene |
![]() |
Fc1ccccc1 | 0.0237 |
FDBF00867 | pyridin-4-ol |
![]() |
Oc1ccncc1 | 0.0007 |
FDBF00868 | (4-chlorophenyl)urea |
![]() |
O=C(Nc1ccc(cc1)Cl)N | 0.0010 |
FDBF00870 | N-methylpyridine-2-carboxamide |
![]() |
O=C(NC)c1ncccc1 | 0.0007 |
FDBF00872 | [4-chloro-3-(trifluoromethyl)phenyl]urea |
![]() |
O=C(Nc1cc(c(cc1)Cl)C(F)(F)F)N | 0.0010 |
FDBF03785 | 3-fluorophenol |
![]() |
Fc1cccc(c1)O | 0.0007 |
FDBF03786 | (2-fluorophenyl)urea |
![]() |
Fc1c(cccc1)NC(=O)N | 0.0003 |
FDBF03787 | 4-(3-fluorophenoxy)pyridine |
![]() |
Fc1cccc(c1)Oc2ccncc2 | 0.0003 |