| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4445478
Max Phase: Preclinical
Molecular Formula: C26H38N4O2
Molecular Weight: 438.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O/N=C(\NCCCCCCCCCCCCN/C(=N\O)c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C26H38N4O2/c31-29-25(23-17-11-9-12-18-23)27-21-15-7-5-3-1-2-4-6-8-16-22-28-26(30-32)24-19-13-10-14-20-24/h9-14,17-20,31-32H,1-8,15-16,21-22H2,(H,27,29)(H,28,30)
Standard InChI Key: DETHYPCFGVXBDX-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: 438.62 | Molecular Weight (Monoisotopic): 438.2995 | AlogP: 5.74 | #Rotatable Bonds: 15 |
| Polar Surface Area: 89.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.86 | CX Basic pKa: 5.24 | CX LogP: 6.30 | CX LogD: 6.28 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.09 | 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):