| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4289600
Max Phase: Preclinical
Molecular Formula: C19H15N3O4S
Molecular Weight: 381.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(Nc2ccc(NC(=S)Oc3ccc(O)cc3)cc2)cc1
Standard InChI: InChI=1S/C19H15N3O4S/c23-17-9-11-18(12-10-17)26-19(27)21-15-3-1-13(2-4-15)20-14-5-7-16(8-6-14)22(24)25/h1-12,20,23H,(H,21,27)
Standard InChI Key: OJGKCHGMFMJGBT-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma japonicum 780 Activities
Schistosoma mansoni 6170 Activities
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Schistosoma haematobium 58 Activities
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Mus musculus 284745 Activities
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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: 381.41 | Molecular Weight (Monoisotopic): 381.0783 | AlogP: 4.82 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.63 | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 4.72 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -0.86 |
References
| 1. Zhou S, Huang G.. (2018) Design, synthesis and bioactivities of phenithionate analogues or derivatives for anti-schistosomiasis., 9 (2): [PMID:30108926] [10.1039/C7MD00590C] |
Source
Source(1):