| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281884
Max Phase: Preclinical
Molecular Formula: C17H27N3O
Molecular Weight: 289.42
Associated Items:
Representations
Canonical SMILES: CN(C)CCCN1CCN(C(=O)Cc2ccccc2)CC1
Standard InChI: InChI=1S/C17H27N3O/c1-18(2)9-6-10-19-11-13-20(14-12-19)17(21)15-16-7-4-3-5-8-16/h3-5,7-8H,6,9-15H2,1-2H3
Standard InChI Key: NPQXSUOYLQWFHS-UHFFFAOYSA-N
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: 289.42 | Molecular Weight (Monoisotopic): 289.2154 | AlogP: 1.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.79 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 1.18 | CX LogD: -0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.45 |
References
| 1. Jagu E, Pomel S, Pethe S, Loiseau PM, Labruère R.. (2017) Polyamine-based analogs and conjugates as antikinetoplastid agents., 139 [PMID:28886510] [10.1016/j.ejmech.2017.08.014] |
Source
Source(1):