| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858342
Max Phase: Preclinical
Molecular Formula: C11H14O2
Molecular Weight: 178.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C=C2CCCCC2C(=O)CC1
Standard InChI: InChI=1S/C11H14O2/c12-9-5-6-11(13)10-4-2-1-3-8(10)7-9/h7,10H,1-6H2
Standard InChI Key: GSLKZJKDTJLOLQ-UHFFFAOYSA-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: 178.23 | Molecular Weight (Monoisotopic): 178.0994 | AlogP: 2.04 | #Rotatable Bonds: 0 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.57 | Np Likeness Score: 1.26 |
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):