macitentan
| SMILES | CCCNS(=O)(=O)Nc1ncnc(c1c1ccc(cc1)Br)OCCOc1ncc(cn1)Br |
| InChIKey | JGCMEBMXRHSZKX-UHFFFAOYSA-N |
Chemical properties
| Hydrogen bond acceptors | 8 |
| Hydrogen bond donors | 2 |
| Rotatable bonds | 11 |
| Molecular weight (Da) | 586.0 |
Drug properties
| Molecular type | Small molecule |
| Physiological/Surrogate | Surrogate |
| Approved drug | Yes |
Database connections
| Structure pdb | 8XVJ |
Bioactivities
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| D3 | DRD3 | Human | Dopamine | A | pKi | 6.0 | 6.0 | 6.0 | ChEMBL |
| Receptor | Activity | Source | |||||||
|---|---|---|---|---|---|---|---|---|---|
| GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
| ETA | EDNRA | Human | Endothelin | A | pIC50 | 9.3 | 9.3 | 9.3 | Guide to Pharmacology |
| ETB | EDNRB | Human | Endothelin | A | pIC50 | 6.41 | 6.41 | 6.41 | Guide to Pharmacology |
| ETB | EDNRB | Human | Endothelin | A | pIC50 | 6.01 | 6.28 | 6.41 | ChEMBL |
| ETA | EDNRA | Human | Endothelin | A | pIC50 | 8.47 | 9.02 | 9.3 | ChEMBL |
| ETA | EDNRA | Human | Endothelin | A | pIC50 | 8.03 | 8.03 | 8.03 | Drug Central |
| ETB | EDNRB | Human | Endothelin | A | pIC50 | 8.19 | 8.19 | 8.19 | Drug Central |