| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4444693
Max Phase: Preclinical
Molecular Formula: C26H27N5O6S
Molecular Weight: 537.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCOc1nc(-c2ncccn2)nc(NS(=O)(=O)CCc2ccccc2)c1Oc1ccccc1OC
Standard InChI: InChI=1S/C26H27N5O6S/c1-34-16-17-36-26-22(37-21-12-7-6-11-20(21)35-2)23(29-25(30-26)24-27-14-8-15-28-24)31-38(32,33)18-13-19-9-4-3-5-10-19/h3-12,14-15H,13,16-18H2,1-2H3,(H,29,30,31)
Standard InChI Key: SJLWOODWIUZKOV-UHFFFAOYSA-N
Associated Targets(non-human)
Endothelin receptor ET-A 1158 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 537.60 | Molecular Weight (Monoisotopic): 537.1682 | AlogP: 3.74 | #Rotatable Bonds: 13 |
| Polar Surface Area: 134.65 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.38 | CX Basic pKa: 0.52 | CX LogP: 4.05 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -1.03 |
References
| 1. Boss C, Bolli MH, Gatfield J.. (2016) From bosentan (Tracleer®) to macitentan (Opsumit®): The medicinal chemistry perspective., 26 (15): [PMID:27321813] [10.1016/j.bmcl.2016.06.014] |
Source
Source(1):