| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4743080
Max Phase: Preclinical
Molecular Formula: C19H20BrN3O3
Molecular Weight: 418.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc2c(c1)c(OCCCCCBr)nn2Cc1ccccc1
Standard InChI: InChI=1S/C19H20BrN3O3/c20-11-5-2-6-12-26-19-17-13-16(23(24)25)9-10-18(17)22(21-19)14-15-7-3-1-4-8-15/h1,3-4,7-10,13H,2,5-6,11-12,14H2
Standard InChI Key: HYAIGRYNUQZUJT-UHFFFAOYSA-N
Associated Targets(non-human)
Trichomonas vaginalis 2376 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 418.29 | Molecular Weight (Monoisotopic): 417.0688 | AlogP: 4.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 70.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.21 | Np Likeness Score: -1.40 |
References
| 1. Ibáñez-Escribano A,Reviriego F,Vela N,Fonseca-Berzal C,Nogal-Ruiz JJ,Arán VJ,Escario JA,Gómez-Barrio A. (2021) Promising hit compounds against resistant trichomoniasis: Synthesis and antiparasitic activity of 3-(ω-aminoalkoxy)-1-benzyl-5-nitroindazoles., 37 [PMID:33556576] [10.1016/j.bmcl.2021.127843] |
Source
Source(1):