| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4846043
Max Phase: Preclinical
Molecular Formula: C21H18BrNO6
Molecular Weight: 460.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C(C(=O)OCC)C1=C(Br)C2=NOC3c4ccccc4C(=O)C(=C1)C23
Standard InChI: InChI=1S/C21H18BrNO6/c1-3-27-20(25)15(21(26)28-4-2)12-9-13-14-17(16(12)22)23-29-19(14)11-8-6-5-7-10(11)18(13)24/h5-9,14-15,19H,3-4H2,1-2H3
Standard InChI Key: UMIWCUCAILKJOF-UHFFFAOYSA-N
Associated Targets(non-human)
TGR Thioredoxin glutathione reductase (28579 Activities)
Schistosoma mansoni (6170 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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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 |
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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: 460.28 | Molecular Weight (Monoisotopic): 459.0317 | AlogP: 3.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.31 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.50 | Np Likeness Score: 0.17 |
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):