| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1358889
Max Phase: Preclinical
Molecular Formula: C11H13N3O5S
Molecular Weight: 299.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(S(=O)(=O)NCc2ccco2)c(=O)n(C)c1=O
Standard InChI: InChI=1S/C11H13N3O5S/c1-13-7-9(10(15)14(2)11(13)16)20(17,18)12-6-8-4-3-5-19-8/h3-5,7,12H,6H2,1-2H3
Standard InChI Key: AXZBUUVLKXESTB-UHFFFAOYSA-N
Associated Targets(Human)
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum (966862 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: Small molecule | 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: 299.31 | Molecular Weight (Monoisotopic): 299.0576 | AlogP: -0.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.72 | CX Basic pKa: | CX LogP: -0.74 | CX LogD: -0.88 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -1.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):