| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201958
Max Phase: Preclinical
Molecular Formula: C16H16N6O2S
Molecular Weight: 356.41
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(-c2nsc(Nc3ncccc3C(N)=O)n2)nc1
Standard InChI: InChI=1S/C16H16N6O2S/c1-9(2)24-10-5-6-12(19-8-10)15-21-16(25-22-15)20-14-11(13(17)23)4-3-7-18-14/h3-9H,1-2H3,(H2,17,23)(H,18,20,21,22)
Standard InChI Key: PLHOPUJWANQJJK-UHFFFAOYSA-N
Associated Targets(non-human)
Onchocerca gutturosa 284 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 356.41 | Molecular Weight (Monoisotopic): 356.1055 | AlogP: 2.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.91 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.83 | CX Basic pKa: 0.95 | CX LogP: 3.71 | CX LogD: 2.20 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.88 |
References
| 1. Hawryluk N, Robinson D, Shen Y, Kyne G, Bedore M, Menon S, Canan S, von Geldern T, Townson S, Gokool S, Ehrens A, Koschel M, Lhermitte-Vallarino N, Martin C, Hoerauf A, Hernandez G, Dalvie D, Specht S, Hübner MP, Scandale I.. (2022) Discovery of Substituted Di(pyridin-2-yl)-1,2,4-thiadiazol-5-amines as Novel Macrofilaricidal Compounds for the Treatment of Human Filarial Infections., 65 (16.0): [PMID:35972896] [10.1021/acs.jmedchem.2c00960] |
Source
Source(1):