| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581864
Max Phase: Preclinical
Molecular Formula: C26H39NO
Molecular Weight: 381.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCN(CCCCC)CC(O)c1cc2c(c3ccccc13)CCCC2
Standard InChI: InChI=1S/C26H39NO/c1-3-5-11-17-27(18-12-6-4-2)20-26(28)25-19-21-13-7-8-14-22(21)23-15-9-10-16-24(23)25/h9-10,15-16,19,26,28H,3-8,11-14,17-18,20H2,1-2H3
Standard InChI Key: HEXZNDLJTGDXON-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: 381.60 | Molecular Weight (Monoisotopic): 381.3032 | AlogP: 6.43 | #Rotatable Bonds: 11 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.93 | CX LogP: 7.26 | CX LogD: 4.78 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -0.17 |
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):