| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582671
Max Phase: Preclinical
Molecular Formula: C33H36ClN3O3
Molecular Weight: 558.12
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CC2CC(c3ccc(CCOc4ccccc4Cl)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
Standard InChI: InChI=1S/C33H36ClN3O3/c1-23(38)37-21-27-20-28(26-14-12-25(13-15-26)17-19-40-31-11-7-6-10-29(31)34)32(30(22-37)35-27)33(39)36(2)18-16-24-8-4-3-5-9-24/h3-15,27,30,35H,16-22H2,1-2H3
Standard InChI Key: WQJNVOGUHZGQRT-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: 558.12 | Molecular Weight (Monoisotopic): 557.2445 | AlogP: 5.01 | #Rotatable Bonds: 9 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.36 | CX LogP: 4.71 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: -0.53 |
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):