Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00711
|
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| Drug Name |
Vemurafenib
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| Synonyms |
PLX4032; RG7204; RO5185426; Vemurafenib (BRAF inhibitor); Zelboraf (TN)
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| Drug Type |
Small molecular drug
|
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| Indication | Metastatic melanoma [ICD11:2C30] | Approved | [1] | |||
| Thyroid cancer [ICD11:2D10] | Approved | [1] | ||||
| Structure |
|
 |
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| 3D MOL | 2D MOL | |||||
| Formula |
C23H18ClF2N3O3S
|
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| Canonical SMILES |
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F
|
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| InChI |
InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
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| InChIKey |
GPXBXXGIAQBQNI-UHFFFAOYSA-N
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| CAS Number |
CAS 918504-65-1
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| Pharmaceutical Properties | Molecular Weight | 489.9 | Topological Polar Surface Area | 100 | ||
| Heavy Atom Count | 33 | Rotatable Bond Count | 7 | |||
| Hydrogen Bond Donor Count | 2 | Hydrogen Bond Acceptor Count | 7 | |||
| XLogP |
5
|
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| PubChem CID | ||||||
| PubChem SID |
104245715
,123055406
,123393726
,124757131
,125163935
,125240992
,125312523
,125477821
,126731467
,131408691
,131480743
,134213431
,135267495
,135360056
,135611115
,135626717
,135686206
,135686207
,135686222
,135686223
,135727433
,136367377
,136920367
,137241152
,137275900
,138196197
,152258377
,160647214
,160837190
,162011358
,162037528
,162201724
,163098027
,163345507
,163390276
,164041819
,164193918
,164766097
,164834160
,165826640
,170483525
,170498105
,172087033
,172914376
,174531480
,175267423
,86450036
,99207986
,99344329
,99436933
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| ChEBI ID |
ChEBI:63637
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | OATP1B1 | Transporter Info | Organic anion transporting polypeptide 1B1 | Substrate | [2] | |
| OATP1B3 | Transporter Info | Organic anion transporting polypeptide 1B3 | Substrate | [2] | ||
| P-GP | Transporter Info | P-glycoprotein 1 | Substrate | [3] | ||
| References | ||||||
| 1 | Vemurafenib was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | Contribution of OATP1B1 and OATP1B3 to the disposition of sorafenib and sorafenib-glucuronide. Clin Cancer Res. 2013 Mar 15;19(6):1458-66. | |||||
| 3 | Differential effects of the oncogenic BRAF inhibitor PLX4032 (vemurafenib) and its progenitor PLX4720 on ABCB1 function. J Pharm Pharm Sci. 2014;17(1):154-68. | |||||
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