ID: ALA5193289
Chembl Id: CHEMBL5193289
PubChem CID: 168284960
Max Phase: Preclinical
Molecular Formula: C19H13ClN2O2S
Molecular Weight: 368.85
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cccc(CN2c3ccccc3Sc3ccc(Cl)cc32)c1
Standard InChI: InChI=1S/C19H13ClN2O2S/c20-14-8-9-19-17(11-14)21(16-6-1-2-7-18(16)25-19)12-13-4-3-5-15(10-13)22(23)24/h1-11H,12H2
Standard InChI Key: OEASWSQASSKSTQ-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: 368.85 | Molecular Weight (Monoisotopic): 368.0386 | AlogP: 6.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.38 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.12 | CX LogD: 6.12 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: -1.83 |
| 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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