| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4064627
Max Phase: Preclinical
Molecular Formula: C19H20FNO3S
Molecular Weight: 361.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(c2ccc(F)cc2)c2ccc(NS(C)(=O)=O)cc2OC1(C)C
Standard InChI: InChI=1S/C19H20FNO3S/c1-12-18(13-5-7-14(20)8-6-13)16-10-9-15(21-25(4,22)23)11-17(16)24-19(12,2)3/h5-11,21H,1-4H3
Standard InChI Key: BUPRRNULXUIUST-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: 361.44 | Molecular Weight (Monoisotopic): 361.1148 | AlogP: 4.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.30 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.70 |
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):