| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874833
Max Phase: Preclinical
Molecular Formula: C12H16O2
Molecular Weight: 192.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1CCC2C(=O)CC(=O)C=C21
Standard InChI: InChI=1S/C12H16O2/c1-7(2)9-3-4-10-11(9)5-8(13)6-12(10)14/h5,7,9-10H,3-4,6H2,1-2H3/t9-,10?/m1/s1
Standard InChI Key: GWOACMXGMBUZBT-YHMJZVADSA-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: 192.26 | Molecular Weight (Monoisotopic): 192.1150 | AlogP: 2.14 | #Rotatable Bonds: 1 |
| 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: 8.41 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.56 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.60 | Np Likeness Score: 1.93 |
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):