| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196506
Max Phase: Preclinical
Molecular Formula: C18H20N6OS
Molecular Weight: 368.47
Associated Items:
Representations
Canonical SMILES: CN1CCC(Oc2ccc(Nc3nc(-c4ccccn4)ns3)nc2)CC1
Standard InChI: InChI=1S/C18H20N6OS/c1-24-10-7-13(8-11-24)25-14-5-6-16(20-12-14)21-18-22-17(23-26-18)15-4-2-3-9-19-15/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,20,21,22,23)
Standard InChI Key: KMASFZHPXXRCPF-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: 368.47 | Molecular Weight (Monoisotopic): 368.1419 | AlogP: 3.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.06 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.53 | CX Basic pKa: 8.62 | CX LogP: 1.79 | CX LogD: 1.59 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: -1.71 |
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):