| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4176646
Max Phase: Preclinical
Molecular Formula: C17H19N3S3
Molecular Weight: 361.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(SSc1ncccn1)N1CCC(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C17H19N3S3/c21-17(23-22-16-18-9-4-10-19-16)20-11-7-15(8-12-20)13-14-5-2-1-3-6-14/h1-6,9-10,15H,7-8,11-13H2
Standard InChI Key: AEOVVRNWUPCJPL-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: 361.56 | Molecular Weight (Monoisotopic): 361.0741 | AlogP: 4.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.02 | 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: 1.73 | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -0.86 |
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):