ID: ALA5177125
Chembl Id: CHEMBL5177125
PubChem CID: 168274996
Max Phase: Preclinical
Molecular Formula: C17H17ClN2OS
Molecular Weight: 332.86
Associated Items:
Canonical SMILES: NC(=O)CCCCN1c2ccccc2Sc2ccc(Cl)cc21
Standard InChI: InChI=1S/C17H17ClN2OS/c18-12-8-9-16-14(11-12)20(10-4-3-7-17(19)21)13-5-1-2-6-15(13)22-16/h1-2,5-6,8-9,11H,3-4,7,10H2,(H2,19,21)
Standard InChI Key: ZWWUAKRPUMYAAD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 332.86 | Molecular Weight (Monoisotopic): 332.0750 | AlogP: 4.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -1.29 |
| 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] |
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