| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4165350
Max Phase: Preclinical
Molecular Formula: C17H17NS3
Molecular Weight: 331.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(SSC(=S)N2CCc3ccccc3C2)cc1
Standard InChI: InChI=1S/C17H17NS3/c1-13-6-8-16(9-7-13)20-21-17(19)18-11-10-14-4-2-3-5-15(14)12-18/h2-9H,10-12H2,1H3
Standard InChI Key: POQVICJOXHNOTG-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: 331.53 | Molecular Weight (Monoisotopic): 331.0523 | AlogP: 5.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 3.24 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -1.07 |
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):