| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270314
Max Phase: Preclinical
Molecular Formula: C53H41N4O2+
Molecular Weight: 765.94
Associated Items:
Representations
Canonical SMILES: OCCOC(=C\C=C1N(c2ccccc2)c2cc3ccccc3cc2N1c1ccccc1)/C=C/c1n(-c2ccccc2)c2cc3ccccc3cc2[n+]1-c1ccccc1
Standard InChI: InChI=1S/C53H41N4O2/c58-33-34-59-47(29-31-52-54(43-21-5-1-6-22-43)48-35-39-17-13-14-18-40(39)36-49(48)55(52)44-23-7-2-8-24-44)30-32-53-56(45-25-9-3-10-26-45)50-37-41-19-15-16-20-42(41)38-51(50)57(53)46-27-11-4-12-28-46/h1-32,35-38,58H,33-34H2/q+1
Standard InChI Key: ANJLLWZWJVTQOI-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: 765.94 | Molecular Weight (Monoisotopic): 765.3224 | AlogP: 11.95 | #Rotatable Bonds: 10 |
| Polar Surface Area: 44.75 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.50 | CX LogD: 9.50 |
| Aromatic Rings: 9 | Heavy Atoms: 59 | QED Weighted: 0.09 | Np Likeness Score: -0.10 |
References
| 1. Haque R, Maity D.. (2023) Small molecule-based fluorescent probes for the detection of α-Synuclein aggregation states., 86 [PMID:36966976] [10.1016/j.bmcl.2023.129257] |
Source
Source(1):