| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4472039
Max Phase: Preclinical
Molecular Formula: C16H21NO6S
Molecular Weight: 355.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCCCSC[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)OC
Standard InChI: InChI=1S/C16H21NO6S/c1-3-4-5-6-24-9-11(16(22)23-2)17-15(21)10-7-12(18)14(20)13(19)8-10/h3,7-8,11,18-20H,1,4-6,9H2,2H3,(H,17,21)/t11-/m0/s1
Standard InChI Key: RCYZVDUQJVZFNR-NSHDSACASA-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: 355.41 | Molecular Weight (Monoisotopic): 355.1090 | AlogP: 1.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 116.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.02 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.23 | Np Likeness Score: 0.27 |
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):