| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5196777
Max Phase: Preclinical
Molecular Formula: C21H24N6OS
Molecular Weight: 408.53
Associated Items:
Representations
Canonical SMILES: Cc1cccnc1Nc1nc(-c2ccc(OC3CCN(C4CC4)CC3)cn2)ns1
Standard InChI: InChI=1S/C21H24N6OS/c1-14-3-2-10-22-19(14)24-21-25-20(26-29-21)18-7-6-17(13-23-18)28-16-8-11-27(12-9-16)15-4-5-15/h2-3,6-7,10,13,15-16H,4-5,8-9,11-12H2,1H3,(H,22,24,25,26)
Standard InChI Key: XXZUVEGAODGIGG-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Associated Targets(non-human)
Onchocerca gutturosa 284 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Litomosoides sigmodontis 14 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 408.53 | Molecular Weight (Monoisotopic): 408.1732 | AlogP: 4.05 | #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: 6.50 | CX Basic pKa: 8.48 | CX LogP: 2.00 | CX LogD: 2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -1.55 |
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):