| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4542282
Max Phase: Preclinical
Molecular Formula: C28H42N4O2
Molecular Weight: 466.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO/N=C(\NCCCCCCCCCCCCN/C(=N\OC)c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C28H42N4O2/c1-33-31-27(25-19-13-11-14-20-25)29-23-17-9-7-5-3-4-6-8-10-18-24-30-28(32-34-2)26-21-15-12-16-22-26/h11-16,19-22H,3-10,17-18,23-24H2,1-2H3,(H,29,31)(H,30,32)
Standard InChI Key: ANFPJGLWBVVYBH-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium vinckei petteri 380 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 466.67 | Molecular Weight (Monoisotopic): 466.3308 | AlogP: 6.08 | #Rotatable Bonds: 17 |
| Polar Surface Area: 67.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.72 | CX LogP: 7.05 | CX LogD: 6.97 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.13 | Np Likeness Score: -0.23 |
References
| 1. Berger O, Ortial S, Wein S, Denoyelle S, Bressolle F, Durand T, Escale R, Vial HJ, Vo-Hoang Y.. (2019) Evaluation of amidoxime derivatives as prodrug candidates of potent bis-cationic antimalarials., 29 (16): [PMID:31255483] [10.1016/j.bmcl.2019.06.045] |
Source
Source(1):