| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3100025
Max Phase: Preclinical
Molecular Formula: C20H33NO4S
Molecular Weight: 383.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC[C@H](O)[C@@H](C)COCc1ccc(S(=O)(=O)N2CCCC2)cc1
Standard InChI: InChI=1S/C20H33NO4S/c1-16(2)6-11-20(22)17(3)14-25-15-18-7-9-19(10-8-18)26(23,24)21-12-4-5-13-21/h7-10,16-17,20,22H,4-6,11-15H2,1-3H3/t17-,20-/m0/s1
Standard InChI Key: MSSGDNOJSYNXEW-PXNSSMCTSA-N
Associated Targets(Human)
Liver X receptor 296 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 383.55 | Molecular Weight (Monoisotopic): 383.2130 | AlogP: 3.42 | #Rotatable Bonds: 10 |
| Polar Surface Area: 66.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.65 |
References
| 1. Strand OA, Sandberg M, Sylte I, Görbitz CH, Thoresen GH, Kase ET, Rongved P.. (2014) Synthesis and initial biological evaluation of new mimics of the LXR-modulator 22(S)-hydroxycholesterol., 22 (1): [PMID:24268541] [10.1016/j.bmc.2013.10.024] |
Source
Source(1):