| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5202502
Max Phase: Preclinical
Molecular Formula: C18H19F3N6OS
Molecular Weight: 424.45
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cnc(-c2nsc(Nc3ncccc3N(C)C)n2)cc1C(F)(F)F
Standard InChI: InChI=1S/C18H19F3N6OS/c1-10(2)28-14-9-23-12(8-11(14)18(19,20)21)15-24-17(29-26-15)25-16-13(27(3)4)6-5-7-22-16/h5-10H,1-4H3,(H,22,24,25,26)
Standard InChI Key: INQOLNVZMVECCQ-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: 424.45 | Molecular Weight (Monoisotopic): 424.1293 | AlogP: 4.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.06 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.89 | CX Basic pKa: 3.10 | CX LogP: 4.71 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.74 |
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):