| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4292527
Max Phase: Preclinical
Molecular Formula: C21H19ClOS
Molecular Weight: 354.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(-c2ccsc2C(=O)c2ccccc2Cl)cc1
Standard InChI: InChI=1S/C21H19ClOS/c1-21(2,3)15-10-8-14(9-11-15)16-12-13-24-20(16)19(23)17-6-4-5-7-18(17)22/h4-13H,1-3H3
Standard InChI Key: IRBDRZURQRQWSA-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: 354.90 | Molecular Weight (Monoisotopic): 354.0845 | AlogP: 6.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.14 | CX LogD: 7.14 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -1.39 |
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):