ID: ALA5186597
Chembl Id: CHEMBL5186597
PubChem CID: 168278892
Max Phase: Preclinical
Molecular Formula: C22H18ClFN2OS
Molecular Weight: 412.92
Associated Items:
Canonical SMILES: CN(C(=O)CCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc(F)cc1
Standard InChI: InChI=1S/C22H18ClFN2OS/c1-25(17-9-7-16(24)8-10-17)22(27)12-13-26-18-4-2-3-5-20(18)28-21-11-6-15(23)14-19(21)26/h2-11,14H,12-13H2,1H3
Standard InChI Key: JNUJAWRSWCSQGR-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: 412.92 | Molecular Weight (Monoisotopic): 412.0812 | AlogP: 6.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.61 | CX LogD: 5.61 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -1.91 |
| 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):
