| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4527499
Max Phase: Preclinical
Molecular Formula: C14H15NO4S
Molecular Weight: 293.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC
Standard InChI: InChI=1S/C14H15NO4S/c1-3-8-20-9-12(14(18)19-2)15-13(17)10-4-6-11(16)7-5-10/h1,4-7,12,16H,8-9H2,2H3,(H,15,17)/t12-/m0/s1
Standard InChI Key: WZXQFZNRZDYMKY-LBPRGKRZSA-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: 293.34 | Molecular Weight (Monoisotopic): 293.0722 | AlogP: 1.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.47 | CX Basic pKa: | CX LogP: 1.50 | CX LogD: 1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: -0.38 |
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):