| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4558109
Max Phase: Preclinical
Molecular Formula: C38H47N3O3
Molecular Weight: 593.81
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CC2CC(c3ccc(CCOc4ccc(C(C)(C)C)cc4C)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2
Standard InChI: InChI=1S/C38H47N3O3/c1-26-22-31(38(3,4)5)16-17-35(26)44-21-19-29-12-14-30(15-13-29)33-23-32-24-41(27(2)42)25-34(39-32)36(33)37(43)40(6)20-18-28-10-8-7-9-11-28/h7-17,22,32,34,39H,18-21,23-25H2,1-6H3
Standard InChI Key: NLWODBSBHSHNEK-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: 593.81 | Molecular Weight (Monoisotopic): 593.3617 | AlogP: 5.96 | #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: 6.16 | CX LogD: 5.88 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.33 | Np Likeness Score: -0.49 |
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):