| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3763932
Max Phase: Preclinical
Molecular Formula: C15H13ClN2OS
Molecular Weight: 304.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C1SCC(=O)Nc2ncc(Cl)cc21
Standard InChI: InChI=1S/C15H13ClN2OS/c1-9-4-2-3-5-11(9)14-12-6-10(16)7-17-15(12)18-13(19)8-20-14/h2-7,14H,8H2,1H3,(H,17,18,19)
Standard InChI Key: KTITVYVDHXRUGD-UHFFFAOYSA-N
Associated Targets(Human)
SH-SY5Y 11521 Activities
Associated Targets(non-human)
Hippocampus 432 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 304.80 | Molecular Weight (Monoisotopic): 304.0437 | AlogP: 3.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 1.83 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -0.99 |
References
| 1. Martínez-Sanz FJ, Lajarín-Cuesta R, González-Lafuente L, Moreno-Ortega AJ, Punzón E, Cano-Abad MF, de los Ríos C.. (2016) Neuroprotective profile of pyridothiazepines with blocking activity of the mitochondrial Na(+)/Ca(2+) exchanger., 109 [PMID:26774037] [10.1016/j.ejmech.2015.12.043] |
Source
Source(1):