| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795052
Max Phase: Preclinical
Molecular Formula: C19H23ClN4O3
Molecular Weight: 354.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOc1nn(Cc2ccccc2)c2ccc([N+](=O)[O-])cc12.Cl
Standard InChI: InChI=1S/C19H22N4O3.ClH/c1-21(2)11-6-12-26-19-17-13-16(23(24)25)9-10-18(17)22(20-19)14-15-7-4-3-5-8-15;/h3-5,7-10,13H,6,11-12,14H2,1-2H3;1H
Standard InChI Key: JYMCGKDJPCEFHZ-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: 354.41 | Molecular Weight (Monoisotopic): 354.1692 | AlogP: 3.32 | #Rotatable Bonds: 8 |
| 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: 9.26 | CX LogP: 3.60 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -1.66 |
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):