| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4558784
Max Phase: Preclinical
Molecular Formula: C18H18FNO6S
Molecular Weight: 395.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CSCc1ccc(F)cc1)NC(=O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C18H18FNO6S/c1-26-18(25)13(9-27-8-10-2-4-12(19)5-3-10)20-17(24)11-6-14(21)16(23)15(22)7-11/h2-7,13,21-23H,8-9H2,1H3,(H,20,24)/t13-/m0/s1
Standard InChI Key: XPQSKXFEXSSBBY-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: 395.41 | Molecular Weight (Monoisotopic): 395.0839 | AlogP: 2.15 | #Rotatable Bonds: 7 |
| 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: 2.53 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -0.43 |
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):