| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4177356
Max Phase: Preclinical
Molecular Formula: C13H17NS3
Molecular Weight: 283.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(SSC(=S)N2CCCCC2)cc1
Standard InChI: InChI=1S/C13H17NS3/c1-11-5-7-12(8-6-11)16-17-13(15)14-9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3
Standard InChI Key: UGRYYOVWGDWFQN-UHFFFAOYSA-N
Associated Targets(Human)
WI-38 2654 Activities
Associated Targets(non-human)
Setaria cervi 263 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 283.49 | Molecular Weight (Monoisotopic): 283.0523 | AlogP: 4.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 3.24 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: -1.03 |
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):