| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4166414
Max Phase: Preclinical
Molecular Formula: C20H23NS3
Molecular Weight: 373.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(SSC(=S)N2CCC(Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C20H23NS3/c1-16-7-9-19(10-8-16)23-24-20(22)21-13-11-18(12-14-21)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3
Standard InChI Key: DAIJSLDGZWGIOM-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: 373.61 | Molecular Weight (Monoisotopic): 373.0993 | AlogP: 5.97 | #Rotatable Bonds: 4 |
| 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: 6.88 | CX LogD: 6.88 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -0.76 |
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):