| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4871407
Max Phase: Preclinical
Molecular Formula: C6H6BrN3O4S
Molecular Weight: 296.10
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNc1sc(Br)c([N+](=O)[O-])c1[N+](=O)[O-]
Standard InChI: InChI=1S/C6H6BrN3O4S/c1-2-8-6-4(10(13)14)3(9(11)12)5(7)15-6/h8H,2H2,1H3
Standard InChI Key: RKMTTZCMSYZLQW-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma mansoni (6170 Activities)
TGR Thioredoxin glutathione reductase (28579 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: 296.10 | Molecular Weight (Monoisotopic): 294.9262 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.27 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.68 | Np Likeness Score: -0.99 |
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):