| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4573790
Max Phase: Preclinical
Molecular Formula: C34H36F3N3O4
Molecular Weight: 607.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CC2CC(c3ccc(CCOc4cccc(OC(F)(F)F)c4)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
Standard InChI: InChI=1S/C34H36F3N3O4/c1-23(41)40-21-27-19-30(32(31(22-40)38-27)33(42)39(2)17-15-24-7-4-3-5-8-24)26-13-11-25(12-14-26)16-18-43-28-9-6-10-29(20-28)44-34(35,36)37/h3-14,20,27,31,38H,15-19,21-22H2,1-2H3
Standard InChI Key: LPOBPKULTJYKLH-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 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: 607.67 | Molecular Weight (Monoisotopic): 607.2658 | AlogP: 5.25 | #Rotatable Bonds: 10 |
| Polar Surface Area: 71.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.36 | CX LogP: 5.54 | CX LogD: 5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.34 | Np Likeness Score: -0.54 |
References
| 1. Bobrovs R, Jaudzems K, Jirgensons A.. (2019) Exploiting Structural Dynamics To Design Open-Flap Inhibitors of Malarial Aspartic Proteases., 62 (20): [PMID:31062983] [10.1021/acs.jmedchem.9b00184] |
Source
Source(1):