| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4756651
Max Phase: Preclinical
Molecular Formula: C24H31ClN4O3
Molecular Weight: 422.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.O=[N+]([O-])c1ccc2c(c1)c(OCCCCCN1CCCCC1)nn2Cc1ccccc1
Standard InChI: InChI=1S/C24H30N4O3.ClH/c29-28(30)21-12-13-23-22(18-21)24(25-27(23)19-20-10-4-1-5-11-20)31-17-9-3-8-16-26-14-6-2-7-15-26;/h1,4-5,10-13,18H,2-3,6-9,14-17,19H2;1H
Standard InChI Key: VIPPJGGMLLHRQK-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: 422.53 | Molecular Weight (Monoisotopic): 422.2318 | AlogP: 5.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 73.43 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: 5.41 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -1.55 |
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):