| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525321
Max Phase: Preclinical
Molecular Formula: C23H27N3O6S
Molecular Weight: 473.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCO
Standard InChI: InChI=1S/C23H27N3O6S/c1-23(2,3)16-9-11-17(12-10-16)33(28,29)26-21-20(22(25-15-24-21)31-14-13-27)32-19-8-6-5-7-18(19)30-4/h5-12,15,27H,13-14H2,1-4H3,(H,24,25,26)
Standard InChI Key: KPJXDJRWFUDSEA-UHFFFAOYSA-N
Associated Targets(Human)
Endothelin receptor ET-A 5008 Activities
Associated Targets(non-human)
Endothelin receptor ET-A 1158 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 473.55 | Molecular Weight (Monoisotopic): 473.1621 | AlogP: 3.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 119.87 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.83 | CX Basic pKa: 3.21 | CX LogP: 3.77 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.48 | Np Likeness Score: -0.93 |
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] |
| 2. Zheng W, Wang Z, Jiang X, Zhao Q, Shen J.. (2020) Targeted Drugs for Treatment of Pulmonary Arterial Hypertension: Past, Present, and Future Perspectives., 63 (24.0): [PMID:33314936] [10.1021/acs.jmedchem.0c01093] |
Source
Source(1):