| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278389
Max Phase: Preclinical
Molecular Formula: C18H13Br3O5
Molecular Weight: 549.01
Associated Items:
Representations
Canonical SMILES: COc1ccc(C[C@@]2(O)OC(=O)C=C2c2cc(Br)c(O)c(Br)c2)cc1Br
Standard InChI: InChI=1S/C18H13Br3O5/c1-25-15-3-2-9(4-12(15)19)8-18(24)11(7-16(22)26-18)10-5-13(20)17(23)14(21)6-10/h2-7,23-24H,8H2,1H3/t18-/m1/s1
Standard InChI Key: NAXDHIXQIAUSBC-GOSISDBHSA-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: 549.01 | Molecular Weight (Monoisotopic): 545.8313 | AlogP: 4.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.47 | CX Basic pKa: | CX LogP: 5.55 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: 1.02 |
References
| 1. Prebble DW, Holland DC, Hayton JB, Ferretti F, Jennings LK, Everson J, Xu M, Kiefel MJ, Mellick GD, Carroll AR.. (2023) α-Synuclein Aggregation Inhibitory Procerolides and Diphenylalkanes from the Ascidian Polycarpa procera., 86 (3): [PMID:36787528] [10.1021/acs.jnatprod.2c01140] |
Source
Source(1):