| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA401511
Max Phase: Preclinical
Molecular Formula: C20H13F6N3O2
Molecular Weight: 441.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C20H13F6N3O2/c1-18(10-28,29-17(30)13-3-5-14(6-4-13)19(21,22)23)11-31-16-8-12(9-27)2-7-15(16)20(24,25)26/h2-8H,11H2,1H3,(H,29,30)
Standard InChI Key: CNPIYNYNTLGKRT-UHFFFAOYSA-N
Associated Targets(non-human)
Haemonchus contortus 724 Activities
Trichostrongylus colubriformis 210 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 441.33 | Molecular Weight (Monoisotopic): 441.0912 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.68 | Np Likeness Score: -1.31 |
References
| 1. Ducray P, Gauvry N, Pautrat F, Goebel T, Fruechtel J, Desaules Y, Weber SS, Bouvier J, Wagner T, Froelich O, Kaminsky R.. (2008) Discovery of amino-acetonitrile derivatives, a new class of synthetic anthelmintic compounds., 18 (9): [PMID:18400497] [10.1016/j.bmcl.2008.03.071] |
Source
Source(1):