| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4082663
Max Phase: Preclinical
Molecular Formula: C18H19FN2O3S
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(NS(C)(=O)=O)cc2c1C(c1ccc(F)cc1)=NC(C)(C)O2
Standard InChI: InChI=1S/C18H19FN2O3S/c1-11-9-14(21-25(4,22)23)10-15-16(11)17(20-18(2,3)24-15)12-5-7-13(19)8-6-12/h5-10,21H,1-4H3
Standard InChI Key: XAJFOFMNPJDDPT-UHFFFAOYSA-N
Associated Targets(non-human)
Mineralocorticoid receptor 505 Activities
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: 362.43 | Molecular Weight (Monoisotopic): 362.1100 | AlogP: 3.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.03 | CX Basic pKa: 0.74 | CX LogP: 2.96 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -0.66 |
References
| 1. Martín-Martínez M, Pérez-Gordillo FL, Álvarez de la Rosa D, Rodríguez Y, Gerona-Navarro G, González-Muñiz R, Zhou MM.. (2017) Modulating Mineralocorticoid Receptor with Non-steroidal Antagonists. New Opportunities for the Development of Potent and Selective Ligands without Off-Target Side Effects., 60 (7): [PMID:28051871] [10.1021/acs.jmedchem.6b01065] |
Source
Source(1):