| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585571
Max Phase: Preclinical
Molecular Formula: C30H46N4O6
Molecular Weight: 558.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C(=N/O)NCCCCCCCCCCCCN/C(=N\O)c2ccc(OC)c(OC)c2)cc1OC
Standard InChI: InChI=1S/C30H46N4O6/c1-37-25-17-15-23(21-27(25)39-3)29(33-35)31-19-13-11-9-7-5-6-8-10-12-14-20-32-30(34-36)24-16-18-26(38-2)28(22-24)40-4/h15-18,21-22,35-36H,5-14,19-20H2,1-4H3,(H,31,33)(H,32,34)
Standard InChI Key: JWFRVGKTNGFHRO-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: 558.72 | Molecular Weight (Monoisotopic): 558.3417 | AlogP: 5.77 | #Rotatable Bonds: 19 |
| Polar Surface Area: 126.16 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 15.14 | CX LogP: 5.67 | CX LogD: 5.63 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.06 | Np Likeness Score: -0.13 |
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):