| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5198057
Max Phase: Preclinical
Molecular Formula: C21H21F3N6O2S
Molecular Weight: 478.50
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1cnc(-c2nsc(Nc3ncccc3N(C)C(=O)C3CC3)n2)cc1C(F)(F)F
Standard InChI: InChI=1S/C21H21F3N6O2S/c1-11(2)32-16-10-26-14(9-13(16)21(22,23)24)17-27-20(33-29-17)28-18-15(5-4-8-25-18)30(3)19(31)12-6-7-12/h4-5,8-12H,6-7H2,1-3H3,(H,25,27,28,29)
Standard InChI Key: MHUPLVOKXDBJAM-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: 478.50 | Molecular Weight (Monoisotopic): 478.1399 | AlogP: 4.92 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.13 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.47 | CX Basic pKa: 1.60 | CX LogP: 4.40 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.79 |
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):