| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4173591
Max Phase: Preclinical
Molecular Formula: C10H13N3S3
Molecular Weight: 271.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C(SSc1ncccn1)N1CCCCC1
Standard InChI: InChI=1S/C10H13N3S3/c14-10(13-7-2-1-3-8-13)16-15-9-11-5-4-6-12-9/h4-6H,1-3,7-8H2
Standard InChI Key: GNPCHOLQXPSCRA-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 |
|---|
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: 271.44 | Molecular Weight (Monoisotopic): 271.0272 | AlogP: 2.99 | #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: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.47 | 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):