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ID: ALA4292696
Max Phase: Preclinical
Molecular Formula: C19H10ClF6NOS
Molecular Weight: 449.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
Standard InChI: InChI=1S/C19H10ClF6NOS/c20-14-4-2-1-3-12(14)16(28)17-13(8-15(27)29-17)9-5-10(18(21,22)23)7-11(6-9)19(24,25)26/h1-8H,27H2
Standard InChI Key: XRVQKSBHRGQDGM-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear receptor ROR-beta 600 Activities
Nuclear receptor ROR-gamma 8495 Activities
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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: 449.80 | Molecular Weight (Monoisotopic): 449.0076 | AlogP: 6.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 43.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.69 | CX LogD: 6.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -0.91 |
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):