ID: ALA5180453
Chembl Id: CHEMBL5180453
PubChem CID: 131953895
Max Phase: Preclinical
Molecular Formula: C21H16ClNO2S
Molecular Weight: 381.88
Associated Items:
Canonical SMILES: COC(=O)c1ccc(CN2c3ccccc3Sc3ccc(Cl)cc32)cc1
Standard InChI: InChI=1S/C21H16ClNO2S/c1-25-21(24)15-8-6-14(7-9-15)13-23-17-4-2-3-5-19(17)26-20-11-10-16(22)12-18(20)23/h2-12H,13H2,1H3
Standard InChI Key: HIDDWKTVRSKQSL-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: 381.88 | Molecular Weight (Monoisotopic): 381.0590 | AlogP: 5.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.18 | CX LogD: 6.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -1.21 |
| 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(1):
