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ID: ALA3360964
Max Phase: Preclinical
Molecular Formula: C21H14ClF3N2O2S2
Molecular Weight: 482.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
Standard InChI: InChI=1S/C21H14ClF3N2O2S2/c1-31(28,29)14-6-4-5-13(11-14)18-9-10-19(30-18)17-12-20(21(23,24)25)26-27(17)16-8-3-2-7-15(16)22/h2-12H,1H3
Standard InChI Key: DIRKHQVAVLSYMA-UHFFFAOYSA-N
Associated Targets(Human)
Liver X receptor 296 Activities
LXR-beta 3841 Activities
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LXR-alpha 2891 Activities
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Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta 97 Activities
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Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 132 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: 482.94 | Molecular Weight (Monoisotopic): 482.0137 | AlogP: 6.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.96 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.76 | CX LogD: 5.76 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -1.66 |
References
| 1. Kick E, Martin R, Xie Y, Flatt B, Schweiger E, Wang TL, Busch B, Nyman M, Gu XH, Yan G, Wagner B, Nanao M, Nguyen L, Stout T, Plonowski A, Schulman I, Ostrowski J, Kirchgessner T, Wexler R, Mohan R.. (2015) Liver X receptor (LXR) partial agonists: biaryl pyrazoles and imidazoles displaying a preference for LXRβ., 25 (2): [PMID:25435151] [10.1016/j.bmcl.2014.11.029] |
| 2. El-Gendy BEM, Goher SS, Hegazy LS, Arief MMH, Burris TP.. (2018) Recent Advances in the Medicinal Chemistry of Liver X Receptors., 61 (24): [PMID:30004226] [10.1021/acs.jmedchem.8b00045] |
Source
Source(1):