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ID: ALA3781118
Max Phase: Preclinical
Molecular Formula: C17H18F3NO3S
Molecular Weight: 373.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)c1ccc(N(CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1
Standard InChI: InChI=1S/C17H18F3NO3S/c1-16(2,22)13-8-10-14(11-9-13)21(12-17(18,19)20)25(23,24)15-6-4-3-5-7-15/h3-11,22H,12H2,1-2H3
Standard InChI Key: BFSZGLRGQFVSKC-UHFFFAOYSA-N
Associated Targets(Human)
NR1H3 Tchem LXR-alpha (2891 Activities)
NR1H2 Tchem LXR-beta (3841 Activities)
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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)
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NR1I2 Tchem Pregnane X receptor (6667 Activities)
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RORA Tchem Nuclear receptor ROR-alpha (562 Activities)
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RORB Tchem Nuclear receptor ROR-beta (600 Activities)
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RORC Tchem 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: 373.40 | Molecular Weight (Monoisotopic): 373.0959 | AlogP: 3.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -1.20 |
References
| 1. Toyama H, Sato S, Shirakawa H, Komai M, Hashimoto Y, Fujii S.. (2016) Altered activity profile of a tertiary silanol analog of multi-targeting nuclear receptor modulator T0901317., 26 (7): [PMID:26905831] [10.1016/j.bmcl.2016.02.031] |
| 2. Toyama H, Shirakawa H, Komai M, Hashimoto Y, Fujii S.. (2018) Development of novel silanol-based human pregnane X receptor (PXR) agonists with improved receptor selectivity., 26 (15): [PMID:30077610] [10.1016/j.bmc.2018.07.038] |
| 3. Hall A, Chanteux H, Ménochet K, Ledecq M, Schulze MED.. (2021) Designing Out PXR Activity on Drug Discovery Projects: A Review of Structure-Based Methods, Empirical and Computational Approaches., 64 (10.0): [PMID:34003642] [10.1021/acs.jmedchem.0c02245] |
Source
Source(1):