| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4858362
Max Phase: Preclinical
Molecular Formula: C13H10ClN5O2
Molecular Weight: 303.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c(Cl)c(-n2cc(CO)nn2)cnn1-c1ccccc1
Standard InChI: InChI=1S/C13H10ClN5O2/c14-12-11(18-7-9(8-20)16-17-18)6-15-19(13(12)21)10-4-2-1-3-5-10/h1-7,20H,8H2
Standard InChI Key: NRWZQPFHFHOHGP-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 |
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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: 303.71 | Molecular Weight (Monoisotopic): 303.0523 | AlogP: 0.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.83 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: | CX LogP: 1.07 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: -1.96 |
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):