| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4288937
Max Phase: Preclinical
Molecular Formula: C19H13F3O2S
Molecular Weight: 362.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)c1sccc1-c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H13F3O2S/c1-24-16-8-3-2-7-15(16)17(23)18-14(9-10-25-18)12-5-4-6-13(11-12)19(20,21)22/h2-11H,1H3
Standard InChI Key: HEPPZYJPFBGTKA-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor ROR-beta 600 Activities
Nuclear receptor ROR-gamma 8495 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: 362.37 | Molecular Weight (Monoisotopic): 362.0588 | AlogP: 5.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.71 | CX LogD: 5.71 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.31 |
References
| 1. Doebelin C, Patouret R, Garcia-Ordonez RD, Chang MR, Dharmarajan V, Novick S, Ciesla A, Campbell S, Solt LA, Griffin PR, Kamenecka TM.. (2018) Identification of potent RORβ modulators: Scaffold variation., 28 (19): [PMID:30143422] [10.1016/j.bmcl.2018.08.017] |
Source
Source(1):