| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4174678
Max Phase: Preclinical
Molecular Formula: C20H23NOS3
Molecular Weight: 389.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(SSC(=S)N2CCC(Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C20H23NOS3/c1-22-18-7-9-19(10-8-18)24-25-20(23)21-13-11-17(12-14-21)15-16-5-3-2-4-6-16/h2-10,17H,11-15H2,1H3
Standard InChI Key: WPKGJPGTAQTMPW-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: 389.61 | Molecular Weight (Monoisotopic): 389.0942 | AlogP: 5.68 | #Rotatable Bonds: 5 |
| Polar Surface Area: 12.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.21 | CX LogD: 6.21 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.63 |
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):