Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00288
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| Drug Name |
Bosentan
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| Synonyms |
4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl) benzenesulfornamide; 4-(1,1-Dimethylethyl)-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl)benzenesulfornamide; 4-t-butyl-N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide; 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl]benzenesulfonamide; 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide; Actelion; Bosentan (INN); Bosentan [USAN:INN:BAN]; Bosentanum; KS-5062; P-tert-Butyl-N-(6-(2-hydroxyethoxy)-5-(o-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl)benzenesulfonamide; P-tert-Butyl-N-[6-(2-hydroxyethoxy); Ro 47-0203; Ro 47-0203/039; Ro-47-0203; Ro-47-0203/029; Ro-47-0203/039; Tracleer; Tracleer (TN)
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| Drug Type |
Small molecular drug
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| Indication | Pulmonary arterial hypertension [ICD11:BB01.0] | Approved | [1] | |||
| Therapeutic Class |
Antihypertensive Agents
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| Structure |
|
 |
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| 3D MOL | 2D MOL | |||||
| Formula |
C27H29N5O6S
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| Canonical SMILES |
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC
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| InChI |
InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
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| InChIKey |
GJPICJJJRGTNOD-UHFFFAOYSA-N
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| CAS Number |
CAS 147536-97-8
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| Pharmaceutical Properties | Molecular Weight | 551.6 | Topological Polar Surface Area | 154 | ||
| Heavy Atom Count | 39 | Rotatable Bond Count | 11 | |||
| Hydrogen Bond Donor Count | 2 | Hydrogen Bond Acceptor Count | 11 | |||
| XLogP |
3.8
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| PubChem CID | ||||||
| PubChem SID |
10233650
,103250068
,103956688
,104179184
,104373115
,118855338
,12014838
,125341362
,126592988
,126624339
,126655593
,126671144
,127344134
,127344135
,127344136
,127963291
,131299472
,134337358
,134339787
,135143300
,135723687
,137003210
,142094009
,143493318
,144115748
,144205997
,14763764
,151991482
,152237729
,152258948
,160647793
,160963904
,44434454
,46507154
,47285934
,48179783
,49831038
,49881484
,50112694
,50840650
,51091861
,53787963
,56464382
,57337889
,7978805
,85209778
,92309270
,92714194
,93581179
,93619683
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| ChEBI ID |
ChEBI:51450
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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] | ||
| OATP2B1 | Transporter Info | Organic anion transporting polypeptide 2B1 | Substrate | [2] | ||
| Drug-Transporter Activity Data | ||||||
| Drug-Transporter Activity Data | OATP1B1 | Transporter Info | Km =44 microM | Chinese hamster ovary (CHO) cells-OATP1B1 | [2] | |
| OATP1B3 | Transporter Info | Km =141 microM | Chinese hamster ovary (CHO) cells-OATP1B3 | [2] | ||
| OATP2B1 | Transporter Info | Km =202 microM | Chinese hamster ovary (CHO) cells-OATP2B1 | [2] | ||
| References | ||||||
| 1 | Bosentan was approved by FDA. The official website of the U.S. Food and Drug Administration. (2019) | |||||
| 2 | Bosentan is a substrate of human OATP1B1 and OATP1B3: inhibition of hepatic uptake as the common mechanism of its interactions with cyclosporin A, rifampicin, and sildenafil. Drug Metab Dispos. 2007 Aug;35(8):1400-7. | |||||
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