| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285987
Max Phase: Preclinical
Molecular Formula: C17H36N2O5
Molecular Weight: 348.48
Associated Items:
Representations
Canonical SMILES: CCCNCCCCCCCCCNC(=O)[C@H](O)[C@H](O)[C@H](O)CO
Standard InChI: InChI=1S/C17H36N2O5/c1-2-10-18-11-8-6-4-3-5-7-9-12-19-17(24)16(23)15(22)14(21)13-20/h14-16,18,20-23H,2-13H2,1H3,(H,19,24)/t14-,15-,16-/m1/s1
Standard InChI Key: PUPXUFHDMFOVOV-BZUAXINKSA-N
Associated Targets(non-human)
Leishmania chagasi 396 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: 348.48 | Molecular Weight (Monoisotopic): 348.2624 | AlogP: -0.09 | #Rotatable Bonds: 16 |
| Polar Surface Area: 122.05 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 10.73 | CX LogP: -0.28 | CX LogD: -3.04 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.22 | Np Likeness Score: 0.39 |
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):