Rx00046 - Bosentan


Interactive 3D Model

Interactive Drug Target Network

Interactive Bipartite Drug Repurposing Graph

Rx00046
Primary Indication
Secondary Indication

Visualize Chemical Properties

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Disease prevalence from Electronic Health Records

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Disease A Disease B A∩B A∩¬B B∩¬A Odds-Ratio P-Value Adjusted P-Value
pulmonary arterial hypertension idiopathic pulmonary fibrosis 41 5023 265 124.283 9.61E-69 3.09e-65

Chemical, Pharmacological and Biological Annotations


ATC Code:
C02KX01
Category:
Antihypertensive Agents
ChEBI ID:
51450
PubChem ID:
104865
KEGG Drug ID:
D01227
SMILE:
COC1=CC=CC=C1OC1=C(NS(=O)(=O)C2=CC=C(C=C2)C(C)(C)C)N=C(N=C1OCCO)C1=NC=CC=N1
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)
Indication:
Used in the treatment of pulmonary arterial hypertension (PAH), to improve exercise ability and to decrease the rate of clinical worsening (in patients with WHO Class III or IV symptoms).
Pharmacodynamics:
Bosentan belongs to a class of drugs known as endothelin receptor antagonists (ERAs). Patients with PAH have elevated levels of endothelin, a potent blood vessel constrictor, in their plasma and lung tissue. Bosentan blocks the binding of e...
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Description:
Bosentan is a dual endothelin receptor antagonist important in the treatment of pulmonary artery hypertension (PAH). It is licensed in the United States, the European Union and other countries by Actelion Pharmaceuticals for the management ...
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Mechanism:
Endothelin-1 (ET-1) is a neurohormone, the effects of which are mediated by binding to ET<sub>A</sub> and ET<sub>B</sub> receptors in the endothelium and vascular smooth muscle. ET-1 concentrations are elevated in plasma and lung tissue of ...
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Adsorption, Distribution, Metabolism, Excretion and Toxicity


Human Intestinal Absorption:
+
Blood Brain Barrier:
-
Caco-2 permeable:
-
P-glycoprotein substrate:
Non-substrate
P-glycoprotein inhibitor I:
Non-inhibitor
P-glycoprotein inhibitor II:
Non-inhibitor
Renal organic cation transporter:
Non-inhibitor
CYP450 2C9 substrate:
Inhibitor
CYP450 2D6 substrate:
Non-inhibitor
CYP450 2C19 substrate:
Non-inhibitor
CYP450 inhibitory promiscuity:
High CYP Inhibitory Promiscuity
Ames test:
Non AMES toxic
Carcinogenicity:
Non-carcinogens
Biodegradation:
Not ready biodegradable
Rat acute toxicity:
2.2676 LD50, mol/kg
hERG inhibition (predictor I):
Weak inhibitor
hERG inhibition (predictor II):
Non-inhibitor

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Dudley Laboratory
Department of Genetics and Genomic Sciences
Icahn Institute for Genomics and Multiscale Biology
Icahn School of Medicine at Mount Sinai
One Gustave L. Levy Place, Box 1498
Manhattan, New York City, NY
repurposedb@dudleylab.org