| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4519438
Max Phase: Preclinical
Molecular Formula: C15H19NO5S
Molecular Weight: 325.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CCCSC[C@H](NC(=O)c1cc(O)cc(O)c1)C(=O)OC
Standard InChI: InChI=1S/C15H19NO5S/c1-3-4-5-22-9-13(15(20)21-2)16-14(19)10-6-11(17)8-12(18)7-10/h3,6-8,13,17-18H,1,4-5,9H2,2H3,(H,16,19)/t13-/m0/s1
Standard InChI Key: CXCRUERKDZVWRE-ZDUSSCGKSA-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: 325.39 | Molecular Weight (Monoisotopic): 325.0984 | AlogP: 1.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.38 | Np Likeness Score: 0.23 |
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):