| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272488
Max Phase: Preclinical
Molecular Formula: C23H30ClN3
Molecular Weight: 348.51
Associated Items:
Representations
Canonical SMILES: [Cl-].c1ccc2c(c1)ccn1c[n+](C3CCCCC3)c(NC3CCCCC3)c21
Standard InChI: InChI=1S/C23H30N3.ClH/c1-3-10-19(11-4-1)24-23-22-21-14-8-7-9-18(21)15-16-25(22)17-26(23)20-12-5-2-6-13-20;/h7-9,14-17,19-20,24H,1-6,10-13H2;1H/q+1;/p-1
Standard InChI Key: LPKGZPXVQWDRBC-UHFFFAOYSA-M
Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 348.51 | Molecular Weight (Monoisotopic): 348.2434 | AlogP: 5.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.32 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.01 | CX LogD: 1.01 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -0.34 |
References
| 1. Beltran-Hortelano I, Alcolea V, Font M, Pérez-Silanes S.. (2020) The role of imidazole and benzimidazole heterocycles in Chagas disease: A review., 206 [PMID:32818869] [10.1016/j.ejmech.2020.112692] |
Source
Source(1):