| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4291888
Max Phase: Preclinical
Molecular Formula: C19H14F3NO2S
Molecular Weight: 377.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)c1sc(N)cc1-c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H14F3NO2S/c1-25-15-8-3-2-7-13(15)17(24)18-14(10-16(23)26-18)11-5-4-6-12(9-11)19(20,21)22/h2-10H,23H2,1H3
Standard InChI Key: MPOMQJDIEXBTCQ-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 377.39 | Molecular Weight (Monoisotopic): 377.0697 | AlogP: 5.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.86 |
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):