| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4587120
Max Phase: Preclinical
Molecular Formula: C13H16O5S2
Molecular Weight: 316.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1C(SCC(=O)O)SCC(=O)O
Standard InChI: InChI=1S/C13H16O5S2/c1-2-18-10-6-4-3-5-9(10)13(19-7-11(14)15)20-8-12(16)17/h3-6,13H,2,7-8H2,1H3,(H,14,15)(H,16,17)
Standard InChI Key: RATSWYLUNFIHDF-UHFFFAOYSA-N
Associated Targets(Human)
DNA 187 Activities
RNA 17 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 316.40 | Molecular Weight (Monoisotopic): 316.0439 | AlogP: 2.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.58 | CX Basic pKa: | CX LogP: 2.26 | CX LogD: -4.11 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.56 |
References
| 1. Glanzer JG, Byrne BM, McCoy AM, James BJ, Frank JD, Oakley GG.. (2016) In silico and in vitro methods to identify ebola virus VP35-dsRNA inhibitors., 24 (21): [PMID:27642076] [10.1016/j.bmc.2016.08.065] |
Source
Source(1):