| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4471836
Max Phase: Preclinical
Molecular Formula: C8H15NO2S
Molecular Weight: 189.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCCSC[C@H](N)C(=O)OC
Standard InChI: InChI=1S/C8H15NO2S/c1-3-4-5-12-6-7(9)8(10)11-2/h3,7H,1,4-6,9H2,2H3/t7-/m0/s1
Standard InChI Key: JPPARKIXSNOQGK-ZETCQYMHSA-N
Associated Targets(non-human)
Toll-like receptor 2 148 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: 189.28 | Molecular Weight (Monoisotopic): 189.0823 | AlogP: 0.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 52.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.04 | CX LogP: 0.92 | CX LogD: 0.76 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.38 | Np Likeness Score: 0.65 |
References
| 1. Bi J, Wang W, Du J, Chen K, Cheng K.. (2019) Structure-activity relationship study and biological evaluation of SAC-Garlic acid conjugates as novel anti-inflammatory agents., 179 [PMID:31255924] [10.1016/j.ejmech.2019.06.059] |
Source
Source(1):