| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4519867
Max Phase: Preclinical
Molecular Formula: C17H21NO6S
Molecular Weight: 367.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCSC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
Standard InChI: InChI=1S/C17H21NO6S/c1-6-7-25-10-12(17(20)24-5)18-16(19)11-8-13(21-2)15(23-4)14(9-11)22-3/h1,8-9,12H,7,10H2,2-5H3,(H,18,19)/t12-/m0/s1
Standard InChI Key: XOWYUOJRBWSRBP-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: 367.42 | Molecular Weight (Monoisotopic): 367.1090 | AlogP: 1.35 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.33 | CX LogD: 1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -0.39 |
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):