| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277393
Max Phase: Preclinical
Molecular Formula: C16H18O4
Molecular Weight: 274.32
Associated Items:
Representations
Canonical SMILES: CC(c1ccc(O)c(O)c1)C(C)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C16H18O4/c1-9(11-3-5-13(17)15(19)7-11)10(2)12-4-6-14(18)16(20)8-12/h3-10,17-20H,1-2H3
Standard InChI Key: JNRHWIWTLPDOPG-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-synuclein 10960 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 274.32 | Molecular Weight (Monoisotopic): 274.1205 | AlogP: 3.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: | CX LogP: 3.87 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: 0.52 |
References
| 1. Bernardes G, Munir O, Krol ES.. (2023) The effect of diphenylethane side-chain substituents on dibenzocyclohexadiene formation and their inhibition of α-synuclein aggregation in vitro., 78 [PMID:36587551] [10.1016/j.bmc.2022.117147] |
Source
Source(1):