Molecule Details
| InChIKey | JGCMEBMXRHSZKX-UHFFFAOYSA-N |
|---|---|
| Compound Name | Macitentan |
| Canonical SMILES | CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.24 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08932 |
|---|---|
| Drug Name | Macitentan |
| CAS Number | 441798-33-0 |
| Groups | approved investigational |
| ATC Codes | C02KX04 C02KX54 |
| Description | Macitentan is a dual endothelin receptor antagonist used in the treatment of pulmonary arterial hypertension (PAH).[L35890] It was first approved by the FDA in 2013. Macitentan differs from its predecessor [bosentan] in part due to its lower risk of hepatotoxicity. A combination product (Opsynvi) co... |
Categories: Amides Antihypertensive Agents Antihypertensives for Pulmonary Arterial Hypertension Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Drugs that are Mainly Renally Excreted Endothelin A Receptor Antagonists Endothelin B Receptor Antagonists Endothelin Receptor Antagonists Sulfones Sulfur Compounds Vasodilating Agents
Cross-references: BindingDB: 50395626 ChEBI: 76607 CHEMBL2103873 ChemSpider: 13134960 Drugs Product Database (DPD): 22162 D10135 PDB: A1D5I PubChem:16004692 PubChem:175427162 RxCUI: 1442132 Wikipedia: Macitentan ZINC: ZINC000043202140
Target Activities (3)
DrugBank Target Actions (8)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P02763 | P02763 | alpha1-acid glycoprotein | binder | carriers |
| P02768 | ALB | Albumin | binder | carriers |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| P24530 | EDNRB | Endothelin receptor type B | antagonist | targets |
| P25101 | EDNRA | Endothelin-1 receptor | antagonist | targets |