| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205783
Max Phase: Preclinical
Molecular Formula: C17H19N5OS
Molecular Weight: 341.44
Associated Items:
Representations
Canonical SMILES: Cc1cccnc1N(C)c1nc(-c2ccc(OC(C)C)cn2)ns1
Standard InChI: InChI=1S/C17H19N5OS/c1-11(2)23-13-7-8-14(19-10-13)15-20-17(24-21-15)22(4)16-12(3)6-5-9-18-16/h5-11H,1-4H3
Standard InChI Key: JMNDKFNXOQVSLD-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: 341.44 | Molecular Weight (Monoisotopic): 341.1310 | AlogP: 3.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.90 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.68 |
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):