| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA404889
Max Phase: Preclinical
Molecular Formula: C19H12F8N2O2
Molecular Weight: 452.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C#N)(COc1cc(F)c(F)cc1C(F)(F)F)NC(=O)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C19H12F8N2O2/c1-17(8-28,29-16(30)10-2-4-11(5-3-10)18(22,23)24)9-31-15-7-14(21)13(20)6-12(15)19(25,26)27/h2-7H,9H2,1H3,(H,29,30)
Standard InChI Key: PDCIYDRRBIKKKC-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 |
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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 |
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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: 452.30 | Molecular Weight (Monoisotopic): 452.0771 | AlogP: 5.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.22 |
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):