| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266391
Max Phase: Preclinical
Molecular Formula: C40H56N6O6
Molecular Weight: 716.92
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(C(=O)C(=O)NCCCNCCCCCCCCCCCCNCCCNC(=O)C(=O)c3c[nH]c4cc(OC)ccc34)c[nH]c2c1
Standard InChI: InChI=1S/C40H56N6O6/c1-51-29-15-17-31-33(27-45-35(31)25-29)37(47)39(49)43-23-13-21-41-19-11-9-7-5-3-4-6-8-10-12-20-42-22-14-24-44-40(50)38(48)34-28-46-36-26-30(52-2)16-18-32(34)36/h15-18,25-28,41-42,45-46H,3-14,19-24H2,1-2H3,(H,43,49)(H,44,50)
Standard InChI Key: SFLXBWMYFWHOSD-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei brucei 13300 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: 716.92 | Molecular Weight (Monoisotopic): 716.4261 | AlogP: 5.82 | #Rotatable Bonds: 27 |
| Polar Surface Area: 166.44 | Molecular Species: BASE | HBA: 8 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 11.91 | CX Basic pKa: 10.66 | CX LogP: 4.81 | CX LogD: -0.54 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.03 | Np Likeness Score: -0.17 |
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):