| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4560439
Max Phase: Preclinical
Molecular Formula: C6H5NO2S2
Molecular Weight: 187.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#CCS(=O)(=O)c1cccs1
Standard InChI: InChI=1S/C6H5NO2S2/c7-3-5-11(8,9)6-2-1-4-10-6/h1-2,4H,5H2
Standard InChI Key: JWLFPYPXODBUFB-UHFFFAOYSA-N
Associated Targets(Human)
LXR-beta 3841 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 187.25 | Molecular Weight (Monoisotopic): 186.9762 | AlogP: 1.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.39 | CX Basic pKa: | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.69 | Np Likeness Score: -2.42 |
References
| 1. Zhang Z, Chen H, Chen Z, Ding P, Ju Y, Gu Q, Xu J, Zhou H.. (2019) Identify liver X receptor β modulator building blocks by developing a fluorescence polarization-based competition assay., 178 [PMID:31202993] [10.1016/j.ejmech.2019.06.011] |
Source
Source(1):