| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203952
Max Phase: Preclinical
Molecular Formula: C19H19F3N6O2S
Molecular Weight: 452.46
Associated Items:
Representations
Canonical SMILES: CC(=O)N(C)c1cc(C(F)(F)F)cnc1Nc1nc(-c2cc(OC(C)C)ccn2)ns1
Standard InChI: InChI=1S/C19H19F3N6O2S/c1-10(2)30-13-5-6-23-14(8-13)16-25-18(31-27-16)26-17-15(28(4)11(3)29)7-12(9-24-17)19(20,21)22/h5-10H,1-4H3,(H,24,25,26,27)
Standard InChI Key: JOWOMOWJXWPULA-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: 452.46 | Molecular Weight (Monoisotopic): 452.1242 | AlogP: 4.53 | #Rotatable Bonds: 6 |
| 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: 5.34 | CX Basic pKa: 0.97 | CX LogP: 3.68 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.84 |
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):