ID: ALA5198457
Chembl Id: CHEMBL5198457
PubChem CID: 168285674
Max Phase: Preclinical
Molecular Formula: C19H15ClN2S
Molecular Weight: 338.86
Associated Items:
Canonical SMILES: Nc1cccc(CN2c3ccccc3Sc3ccc(Cl)cc32)c1
Standard InChI: InChI=1S/C19H15ClN2S/c20-14-8-9-19-17(11-14)22(12-13-4-3-5-15(21)10-13)16-6-1-2-7-18(16)23-19/h1-11H,12,21H2
Standard InChI Key: RFSGPPYSYWTBTL-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: 338.86 | Molecular Weight (Monoisotopic): 338.0644 | AlogP: 5.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.99 | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -1.50 |
| 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):
