ID: ALA3265398
Chembl Id: CHEMBL3265398
PubChem CID: 46219664
Max Phase: Preclinical
Molecular Formula: C14H11N3O3S
Molecular Weight: 301.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)n1[nH]c2ccc([N+](=O)[O-])cc2sc2ccccc21
Standard InChI: InChI=1S/C14H11N3O3S/c1-9(18)16-12-4-2-3-5-13(12)21-14-8-10(17(19)20)6-7-11(14)15-16/h2-8,15H,1H3
Standard InChI Key: VFIREGNJWDIGNT-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 301.33 | Molecular Weight (Monoisotopic): 301.0521 | AlogP: 3.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.98 | CX Basic pKa: ┄ | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: -1.49 |
| 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] |
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