| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4294326
Max Phase: Preclinical
Molecular Formula: C20H14Cl3NO3S
Molecular Weight: 454.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(OC(=S)Nc2ccc(Oc3ccc(C(Cl)(Cl)Cl)cc3)cc2)cc1
Standard InChI: InChI=1S/C20H14Cl3NO3S/c21-20(22,23)13-1-7-16(8-2-13)26-17-9-3-14(4-10-17)24-19(28)27-18-11-5-15(25)6-12-18/h1-12,25H,(H,24,28)
Standard InChI Key: JLMLRILKGKGSMZ-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma japonicum 780 Activities
Schistosoma haematobium 58 Activities
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Schistosoma mansoni 6170 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: 454.76 | Molecular Weight (Monoisotopic): 452.9760 | AlogP: 6.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.57 | CX Basic pKa: | CX LogP: 7.07 | CX LogD: 6.31 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -0.48 |
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):