| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4285680
Max Phase: Preclinical
Molecular Formula: C22H17Cl3N2O2S2
Molecular Weight: 511.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(OC(=S)Nc2ccc(Sc3ccc(C(Cl)(Cl)Cl)cc3)cc2)cc1
Standard InChI: InChI=1S/C22H17Cl3N2O2S2/c1-14(28)26-16-4-8-18(9-5-16)29-21(30)27-17-6-12-20(13-7-17)31-19-10-2-15(3-11-19)22(23,24)25/h2-13H,1H3,(H,26,28)(H,27,30)
Standard InChI Key: BJYIIMVXONIGLM-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: 511.88 | Molecular Weight (Monoisotopic): 509.9797 | AlogP: 7.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.58 | CX Basic pKa: | CX LogP: 7.30 | CX LogD: 6.54 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -0.92 |
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):