| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4852477
Max Phase: Preclinical
Molecular Formula: C18H23N3O7S
Molecular Weight: 425.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)CS(=O)(=O)c1nnc(C(Cc2ccccc2)NC(=O)OC(C)(C)C)o1
Standard InChI: InChI=1S/C18H23N3O7S/c1-18(2,3)28-16(23)19-13(10-12-8-6-5-7-9-12)15-20-21-17(27-15)29(24,25)11-14(22)26-4/h5-9,13H,10-11H2,1-4H3,(H,19,23)
Standard InChI Key: OQDBMGNDSYELAE-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma mansoni 6170 Activities
Thioredoxin glutathione reductase 28579 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Schistosoma japonicum 780 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Schistosoma haematobium 58 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 |
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Properties
| Molecular Weight: 425.46 | Molecular Weight (Monoisotopic): 425.1257 | AlogP: 1.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 137.69 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -0.91 |
References
| 1. Dziwornu GA, Attram HD, Gachuhi S, Chibale K.. (2020) Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?, 11 (4.0): [PMID:33479649] [10.1039/D0MD00062K] |
Source
Source(1):