| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265922
Max Phase: Preclinical
Molecular Formula: C22H45N15
Molecular Weight: 519.71
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)nc(NCCCNCCCCCCCNCCCNCCCNc2nc(N)nc(N)n2)n1
Standard InChI: InChI=1S/C22H45N15/c23-17-32-18(24)35-21(34-17)30-15-7-13-28-10-5-3-1-2-4-9-27-11-6-12-29-14-8-16-31-22-36-19(25)33-20(26)37-22/h27-29H,1-16H2,(H5,23,24,30,32,34,35)(H5,25,26,31,33,36,37)
Standard InChI Key: JFZNPLXLGJNIOM-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei 78846 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: 519.71 | Molecular Weight (Monoisotopic): 519.3982 | AlogP: -0.20 | #Rotatable Bonds: 22 |
| Polar Surface Area: 241.57 | Molecular Species: BASE | HBA: 15 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 10.83 | CX LogP: 0.24 | CX LogD: -9.70 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.09 | 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):