| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4761615
Max Phase: Preclinical
Molecular Formula: C20H25ClN4O3
Molecular Weight: 368.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNCCCCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.Cl
Standard InChI: InChI=1S/C20H24N4O3.ClH/c1-21-12-6-3-7-13-27-20-18-14-17(24(25)26)10-11-19(18)23(22-20)15-16-8-4-2-5-9-16;/h2,4-5,8-11,14,21H,3,6-7,12-13,15H2,1H3;1H
Standard InChI Key: ZELLWPZKRIIWBP-UHFFFAOYSA-N
Associated Targets(non-human)
Trichomonas vaginalis 2376 Activities
Vero 26788 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: 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: 368.44 | Molecular Weight (Monoisotopic): 368.1848 | AlogP: 3.76 | #Rotatable Bonds: 10 |
| Polar Surface Area: 82.22 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.54 | CX LogP: 4.18 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -1.28 |
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):