| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281095
Max Phase: Preclinical
Molecular Formula: C18H20O4
Molecular Weight: 300.35
Associated Items:
Representations
Canonical SMILES: CC1(C)c2cc(O)c(O)cc2-c2cc(O)c(O)cc2C1(C)C
Standard InChI: InChI=1S/C18H20O4/c1-17(2)11-7-15(21)13(19)5-9(11)10-6-14(20)16(22)8-12(10)18(17,3)4/h5-8,19-22H,1-4H3
Standard InChI Key: MVTHHGDJXDXEMT-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: 300.35 | Molecular Weight (Monoisotopic): 300.1362 | AlogP: 3.74 | #Rotatable Bonds: 0 |
| 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: 9.02 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.56 | Np Likeness Score: 0.80 |
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):