| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4565255
Max Phase: Preclinical
Molecular Formula: C21H24FNO6S
Molecular Weight: 437.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CSCc1ccc(F)cc1)NC(=O)c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C21H24FNO6S/c1-26-17-9-14(10-18(27-2)19(17)28-3)20(24)23-16(21(25)29-4)12-30-11-13-5-7-15(22)8-6-13/h5-10,16H,11-12H2,1-4H3,(H,23,24)/t16-/m0/s1
Standard InChI Key: CPSQBGUOLZEMHM-INIZCTEOSA-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: 437.49 | Molecular Weight (Monoisotopic): 437.1308 | AlogP: 3.06 | #Rotatable Bonds: 10 |
| 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: 2.97 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.57 | 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):