| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4287508
Max Phase: Preclinical
Molecular Formula: C20H14F3NO2S2
Molecular Weight: 421.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(OC(=S)Nc2ccc(Sc3ccc(C(F)(F)F)cc3)cc2)cc1
Standard InChI: InChI=1S/C20H14F3NO2S2/c21-20(22,23)13-1-9-17(10-2-13)28-18-11-3-14(4-12-18)24-19(27)26-16-7-5-15(25)6-8-16/h1-12,25H,(H,24,27)
Standard InChI Key: QQDAGKCXNVGERQ-UHFFFAOYSA-N
Associated Targets(non-human)
Schistosoma japonicum 780 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 421.47 | Molecular Weight (Monoisotopic): 421.0418 | AlogP: 6.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.58 | CX Basic pKa: | CX LogP: 7.14 | CX LogD: 6.38 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.98 |
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):