| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA301971
Max Phase: Preclinical
Molecular Formula: C25H19N2NaO5S
Molecular Weight: 460.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
Standard InChI: InChI=1S/C25H20N2O5S.Na/c1-31-18-8-3-15(4-9-18)13-20(24(28)16-5-10-19(32-2)11-6-16)23(25(29)30)17-7-12-21-22(14-17)27-33-26-21;/h3-12,14H,13H2,1-2H3,(H,29,30);/q;+1/p-1/b23-20-;
Standard InChI Key: RAHRZDODXALNEV-QTXBERLJSA-M
Associated Targets(non-human)
Endothelin receptor ET-A 1158 Activities
Endothelin receptor ET-B 471 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: Small molecule | 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: 460.51 | Molecular Weight (Monoisotopic): 460.1093 | AlogP: 4.67 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.61 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.99 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 1.66 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -0.52 |
References
| 1. Mederski WW, Dorsch D, Osswald M, Anzali S, Christadler M, Schmitges CJ, Schelling P, Wilm C, Fluck M.. (1998) Endothelin antagonists: discovery of EMD 122946, a highly potent and orally active ETA selective antagonist., 8 (13): [PMID:9873432] [10.1016/s0960-894x(98)00301-1] |
Source
Source(1):