ID: ALA3265396
Chembl Id: CHEMBL3265396
PubChem CID: 46219663
Max Phase: Preclinical
Molecular Formula: C17H16N2O3S
Molecular Weight: 328.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)sc1ccccc1n(C(C)=O)n2C(C)=O
Standard InChI: InChI=1S/C17H16N2O3S/c1-11(20)18-14-6-4-5-7-16(14)23-17-10-13(22-3)8-9-15(17)19(18)12(2)21/h4-10H,1-3H3
Standard InChI Key: WBEHFGPYRISDGZ-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: 328.39 | Molecular Weight (Monoisotopic): 328.0882 | AlogP: 4.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 53.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.94 |
| 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):
