| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA449433
Max Phase: Preclinical
Molecular Formula: C19H14ClN3O3
Molecular Weight: 367.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1nc2cc(Oc3cccc4ccccc34)c(Cl)cc2[nH]1
Standard InChI: InChI=1S/C19H14ClN3O3/c1-25-19(24)23-18-21-14-9-13(20)17(10-15(14)22-18)26-16-8-4-6-11-5-2-3-7-12(11)16/h2-10H,1H3,(H2,21,22,23,24)
Standard InChI Key: FRFSZFAWXNDKAV-UHFFFAOYSA-N
Associated Targets(non-human)
Taenia crassiceps (97 Activities)
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: 367.79 | Molecular Weight (Monoisotopic): 367.0724 | AlogP: 5.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.65 | CX Basic pKa: 4.55 | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.91 |
References
| 1. Palomares-Alonso F, Jung-Cook H, Pérez-Villanueva J, Piliado JC, Rodríguez-Morales S, Palencia-Hernández G, López-Balbiaux N, Hernández-Campos A, Castillo R, Hernández-Luis F.. (2009) Synthesis and in vitro cysticidal activity of new benzimidazole derivatives., 44 (4): [PMID:18582991] [10.1016/j.ejmech.2008.05.005] |
Source
Source(1):