| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4173264
Max Phase: Preclinical
Molecular Formula: C14H13N3S3
Molecular Weight: 319.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(SSc1ncccn1)N1CCc2ccccc2C1
Standard InChI: InChI=1S/C14H13N3S3/c18-14(20-19-13-15-7-3-8-16-13)17-9-6-11-4-1-2-5-12(11)10-17/h1-5,7-8H,6,9-10H2
Standard InChI Key: NPKZIVLLROPVSN-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: 319.48 | Molecular Weight (Monoisotopic): 319.0272 | AlogP: 3.56 | #Rotatable Bonds: 2 |
| 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: 4.17 | CX LogD: 4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: -1.20 |
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):