ID: ALA5189747
Chembl Id: CHEMBL5189747
PubChem CID: 168283225
Max Phase: Preclinical
Molecular Formula: C17H15ClN2S
Molecular Weight: 314.84
Associated Items:
Canonical SMILES: N#CCCCCN1c2ccccc2Sc2ccc(Cl)cc21
Standard InChI: InChI=1S/C17H15ClN2S/c18-13-8-9-17-15(12-13)20(11-5-1-4-10-19)14-6-2-3-7-16(14)21-17/h2-3,6-9,12H,1,4-5,11H2
Standard InChI Key: ZZTWDUCIYOPNQU-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: 314.84 | Molecular Weight (Monoisotopic): 314.0644 | AlogP: 5.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 27.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.41 |
| 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):
