| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4283752
Max Phase: Preclinical
Molecular Formula: C22H18Cl3N3O2S
Molecular Weight: 494.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(OC(=S)Nc2ccc(Nc3ccc(C(Cl)(Cl)Cl)cc3)cc2)cc1
Standard InChI: InChI=1S/C22H18Cl3N3O2S/c1-14(29)26-16-10-12-20(13-11-16)30-21(31)28-19-8-6-18(7-9-19)27-17-4-2-15(3-5-17)22(23,24)25/h2-13,27H,1H3,(H,26,29)(H,28,31)
Standard InChI Key: CBMAALJGHQZRNW-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: 494.83 | Molecular Weight (Monoisotopic): 493.0185 | AlogP: 6.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.63 | CX Basic pKa: 0.66 | CX LogP: 6.55 | CX LogD: 5.82 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -0.75 |
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):