| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277092
Max Phase: Preclinical
Molecular Formula: C22H27N2OS+
Molecular Weight: 367.54
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)sc(-c1ccc(N3CCCCCCC3)cc1)[n+]2C
Standard InChI: InChI=1S/C22H27N2OS/c1-23-20-13-12-19(25-2)16-21(20)26-22(23)17-8-10-18(11-9-17)24-14-6-4-3-5-7-15-24/h8-13,16H,3-7,14-15H2,1-2H3/q+1
Standard InChI Key: CGTIDIIPLYVHKG-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: 367.54 | Molecular Weight (Monoisotopic): 367.1839 | AlogP: 5.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 16.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 4.45 | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.77 |
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):