| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449903
Max Phase: Preclinical
Molecular Formula: C28H42N4O4
Molecular Weight: 498.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C(=N/O)NCCCCCCCCCCCCN/C(=N\O)c2cccc(OC)c2)c1
Standard InChI: InChI=1S/C28H42N4O4/c1-35-25-17-13-15-23(21-25)27(31-33)29-19-11-9-7-5-3-4-6-8-10-12-20-30-28(32-34)24-16-14-18-26(22-24)36-2/h13-18,21-22,33-34H,3-12,19-20H2,1-2H3,(H,29,31)(H,30,32)
Standard InChI Key: LKWWQPIRJBMYQM-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: 498.67 | Molecular Weight (Monoisotopic): 498.3206 | AlogP: 5.76 | #Rotatable Bonds: 17 |
| Polar Surface Area: 107.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.41 | CX Basic pKa: 4.89 | CX LogP: 5.98 | CX LogD: 5.94 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.07 | Np Likeness Score: -0.28 |
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):