| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200556
Max Phase: Preclinical
Molecular Formula: C24H22ClNO2S
Molecular Weight: 423.97
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)c1ccc(CN2c3ccccc3Sc3ccc(Cl)cc32)cc1
Standard InChI: InChI=1S/C24H22ClNO2S/c1-24(2,3)28-23(27)17-10-8-16(9-11-17)15-26-19-6-4-5-7-21(19)29-22-13-12-18(25)14-20(22)26/h4-14H,15H2,1-3H3
Standard InChI Key: DUSMVYHHYDLJEO-UHFFFAOYSA-N
Associated Targets(Human)
20S proteasome 530 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: 423.97 | Molecular Weight (Monoisotopic): 423.1060 | AlogP: 7.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.24 | CX LogD: 7.24 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.12 |
References
| 1. Staerz SD, Jones CL, Tepe JJ.. (2022) Design, Synthesis, and Biological Evaluation of Potent 20S Proteasome Activators for the Potential Treatment of α-Synucleinopathies., 65 (9.0): [PMID:35476454] [10.1021/acs.jmedchem.1c02158] |
Source
Source(1):