| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4515989
Max Phase: Preclinical
Molecular Formula: C32H50N4O6
Molecular Weight: 586.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO/N=C(\NCCCCCCCCCCCCN/C(=N\OC)c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C32H50N4O6/c1-37-27-19-17-25(23-29(27)39-3)31(35-41-5)33-21-15-13-11-9-7-8-10-12-14-16-22-34-32(36-42-6)26-18-20-28(38-2)30(24-26)40-4/h17-20,23-24H,7-16,21-22H2,1-6H3,(H,33,35)(H,34,36)
Standard InChI Key: GQGPDNAGODGLJA-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: 586.77 | Molecular Weight (Monoisotopic): 586.3730 | AlogP: 6.12 | #Rotatable Bonds: 21 |
| Polar Surface Area: 104.16 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.70 | CX LogP: 6.42 | CX LogD: 6.34 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.08 | Np Likeness Score: -0.15 |
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):