| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875156
Max Phase: Preclinical
Molecular Formula: C18H19NO4
Molecular Weight: 313.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C=C2CC[C@@H](NC(=O)OCc3ccccc3)CC2C(=O)C1
Standard InChI: InChI=1S/C18H19NO4/c20-15-8-13-6-7-14(9-16(13)17(21)10-15)19-18(22)23-11-12-4-2-1-3-5-12/h1-5,8,14,16H,6-7,9-11H2,(H,19,22)/t14-,16?/m1/s1
Standard InChI Key: CFPKISJQNIGQQB-IURRXHLWSA-N
Associated Targets(Human)
Toll-like receptor 4 970 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: 313.35 | Molecular Weight (Monoisotopic): 313.1314 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.78 | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.68 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: 0.29 |
References
| 1. Zhou S, Huang G, Chen G, Liu J.. (2021) Synthesis, activity and mechanism for double-ring conjugated enones., 49 [PMID:34390826] [10.1016/j.bmcl.2021.128315] |
Source
Source(1):