| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4175042
Max Phase: Preclinical
Molecular Formula: C12H15NO2S3
Molecular Weight: 301.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(SSC(=S)N2CCOCC2)cc1
Standard InChI: InChI=1S/C12H15NO2S3/c1-14-10-2-4-11(5-3-10)17-18-12(16)13-6-8-15-9-7-13/h2-5H,6-9H2,1H3
Standard InChI Key: QPFRPAUBLMRTBG-UHFFFAOYSA-N
Associated Targets(non-human)
Setaria cervi 263 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: 301.46 | Molecular Weight (Monoisotopic): 301.0265 | AlogP: 3.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -1.14 |
References
| 1. Gucchait A, Joardar N, Parida PK, Roy P, Mukherjee N, Dutta A, Yesuvadian R, SinhaBabu SP, Jana K, Misra AK.. (2018) Development of novel anti-filarial agents using carbamo(dithioperoxo)thioate derivatives., 143 [PMID:29207343] [10.1016/j.ejmech.2017.11.047] |
Source
Source(1):