ID: ALA3265397
Chembl Id: CHEMBL3265397
PubChem CID: 46219780
Max Phase: Preclinical
Molecular Formula: C17H13F3N2O2S
Molecular Weight: 366.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)n1c2ccccc2sc2cc(C(F)(F)F)ccc2n1C(C)=O
Standard InChI: InChI=1S/C17H13F3N2O2S/c1-10(23)21-13-5-3-4-6-15(13)25-16-9-12(17(18,19)20)7-8-14(16)22(21)11(2)24/h3-9H,1-2H3
Standard InChI Key: YPRAIJVRPSGJBP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Small molecule | 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: 366.36 | Molecular Weight (Monoisotopic): 366.0650 | AlogP: 5.12 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 44.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -1.17 |
| 1. González-Muñoz GC, Arce MP, Pérez C, Romero A, Villarroya M, López MG, Conde S, Rodríguez-Franco MI.. (2014) Dibenzo[1,4,5]thiadiazepine: a hardly-known heterocyclic system with neuroprotective properties of potential usefulness in the treatment of neurodegenerative diseases., 81 [PMID:24858540] [10.1016/j.ejmech.2014.04.075] |
Source(1):
