Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00136
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| Drug Name |
Regorafenib
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| Synonyms |
24T2A1DOYB; 4-(4-(3-(4-Chloro-3-(trifluoromethyl)phenyl)ureido)-3-fluorophenoxy)-N-methylpicolinamide; 4-[4-({[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)-3-fluorophenoxy]-N-methylpyridine-2-carboxamide; BAY-73-4506; BAY73-4506; BAY73-4506 hydrochloride; CHEBI:68647; CHEMBL1946170; Regorafenib (BAY 73-4506); Regorafenib [USAN:INN]; Regorafenibum; Stivarga; Stivarga (TN); UNII-24T2A1DOYB
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| Drug Type |
Small molecular drug
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| Indication | Metastatic colorectal cancer [ICD11:2B91] | Approved | [1] | |||
| Structure |
|
 |
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| 3D MOL | 2D MOL | |||||
| Formula |
C21H15ClF4N4O3
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| Canonical SMILES |
CNC(=O)C1=NC=CC(=C1)OC2=CC(=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)F
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| 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)
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| InChIKey |
FNHKPVJBJVTLMP-UHFFFAOYSA-N
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| CAS Number |
CAS 755037-03-7
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| Pharmaceutical Properties | Molecular Weight | 482.8 | Topological Polar Surface Area | 92.4 | ||
| Heavy Atom Count | 33 | Rotatable Bond Count | 5 | |||
| Hydrogen Bond Donor Count | 3 | Hydrogen Bond Acceptor Count | 8 | |||
| XLogP |
4.2
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| PubChem CID | ||||||
| PubChem SID |
123055398
,124757057
,124772081
,125163861
,126731249
,131480720
,135261819
,135626856
,135727382
,136367351
,136368060
,136920288
,136937804
,136967459
,137245314
,137275982
,142611634
,144115687
,152090526
,152258021
,152258178
,152344131
,160645781
,160647014
,162011543
,162037486
,16247148
,163698233
,164041884
,164764796
,172087026
,172093559
,174530361
,175267155
,175427139
,178102514
,186014501
,188899566
,198992717
,223381220
,223498454
,223565986
,223680722
,223704854
,223925935
,226756197
,23360295
,42222352
,75430857
,99437016
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| ChEBI ID |
ChEBI:68647
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | BCRP | Transporter Info | Breast cancer resistance protein | Substrate | [2] | |
| MRP2 | Transporter Info | Multidrug resistance-associated protein 2 | Substrate | [3] | ||
| OATP1B1 | Transporter Info | Organic anion transporting polypeptide 1B1 | Substrate | [3] | ||
| P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [4] | ||
| References | ||||||
| 1 | Regorafenib was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | KEGG: new perspectives on genomes, pathways, diseases and drugs. Nucleic Acids Res. 2017 Jan 4;45(D1):D353-D361. (dg:DG01913) | |||||
| 3 | Regorafenib is transported by the organic anion transporter 1B1 and the multidrug resistance protein 2. Biol Pharm Bull. 2015;38(4):582-6. | |||||
| 4 | Brain and Testis Accumulation of Regorafenib is Restricted by Breast Cancer Resistance Protein (BCRP/ABCG2) and P-glycoprotein (P-GP/ABCB1). Pharm Res. 2015 Jul;32(7):2205-16. | |||||
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