| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795404
Max Phase: Preclinical
Molecular Formula: C16H17ClN4O3
Molecular Weight: 312.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.NCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C16H16N4O3.ClH/c17-8-9-23-16-14-10-13(20(21)22)6-7-15(14)19(18-16)11-12-4-2-1-3-5-12;/h1-7,10H,8-9,11,17H2;1H
Standard InChI Key: SUAKBUALROMMOQ-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 |
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Properties
| Molecular Weight: 312.33 | Molecular Weight (Monoisotopic): 312.1222 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.21 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 2.72 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: -1.46 |
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):