| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290017
Max Phase: Preclinical
Molecular Formula: C31H35IN2S2
Molecular Weight: 499.77
Associated Items:
Representations
Canonical SMILES: CCC(/C=C1\SC(/C=C\C/C=C/c2ccccc2)=CN1CC)=C\c1sc2ccc(C)cc2[n+]1CC.[I-]
Standard InChI: InChI=1S/C31H35N2S2.HI/c1-5-25(22-31-33(7-3)28-20-24(4)18-19-29(28)35-31)21-30-32(6-2)23-27(34-30)17-13-9-12-16-26-14-10-8-11-15-26;/h8,10-23H,5-7,9H2,1-4H3;1H/q+1;/p-1/b16-12+,17-13-;
Standard InChI Key: KVTLNXKQFLESBT-NGHABTCZSA-M
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: 499.77 | Molecular Weight (Monoisotopic): 499.2236 | AlogP: 8.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 7.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.38 | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -0.22 |
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):