| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4758748
Max Phase: Preclinical
Molecular Formula: C21H25ClN4O3
Molecular Weight: 380.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.O=[N+]([O-])c1ccc2c(c1)c(OCCN1CCCCC1)nn2Cc1ccccc1
Standard InChI: InChI=1S/C21H24N4O3.ClH/c26-25(27)18-9-10-20-19(15-18)21(28-14-13-23-11-5-2-6-12-23)22-24(20)16-17-7-3-1-4-8-17;/h1,3-4,7-10,15H,2,5-6,11-14,16H2;1H
Standard InChI Key: MRBFFJCKIPXSLT-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: 380.45 | Molecular Weight (Monoisotopic): 380.1848 | AlogP: 3.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.43 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.55 | CX LogP: 4.39 | CX LogD: 3.22 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -1.74 |
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):