ID: ALA5171842
Chembl Id: CHEMBL5171842
PubChem CID: 101634965
Max Phase: Preclinical
Molecular Formula: C21H17ClN2OS
Molecular Weight: 380.90
Associated Items:
Canonical SMILES: O=C(CCN1c2ccccc2Sc2ccc(Cl)cc21)Nc1ccccc1
Standard InChI: InChI=1S/C21H17ClN2OS/c22-15-10-11-20-18(14-15)24(17-8-4-5-9-19(17)26-20)13-12-21(25)23-16-6-2-1-3-7-16/h1-11,14H,12-13H2,(H,23,25)
Standard InChI Key: MWDWEIIQWMCJEU-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: 380.90 | Molecular Weight (Monoisotopic): 380.0750 | AlogP: 5.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -1.68 |
| 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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