| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4447383
Max Phase: Preclinical
Molecular Formula: C30H46N4O4
Molecular Weight: 526.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CO/N=C(\NCCCCCCCCCCCCN/C(=N\OC)c1cccc(OC)c1)c1cccc(OC)c1
Standard InChI: InChI=1S/C30H46N4O4/c1-35-27-19-15-17-25(23-27)29(33-37-3)31-21-13-11-9-7-5-6-8-10-12-14-22-32-30(34-38-4)26-18-16-20-28(24-26)36-2/h15-20,23-24H,5-14,21-22H2,1-4H3,(H,31,33)(H,32,34)
Standard InChI Key: DRFVVBOIJKTZAS-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: 526.72 | Molecular Weight (Monoisotopic): 526.3519 | AlogP: 6.10 | #Rotatable Bonds: 19 |
| Polar Surface Area: 85.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.37 | CX LogP: 6.74 | CX LogD: 6.70 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.10 | Np Likeness Score: -0.29 |
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):