| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585628
Max Phase: Preclinical
Molecular Formula: C30H38N2O2S
Molecular Weight: 490.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C30H38N2O2S/c1-2-3-4-5-6-9-22-13-16-26(17-14-22)35(33,34)30-28-19-18-27(32-28)29(30)31-21-23-12-15-24-10-7-8-11-25(24)20-23/h7-8,10-17,20,27-32H,2-6,9,18-19,21H2,1H3
Standard InChI Key: WUGDCUKQHNEWGR-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmepsin 2 774 Activities
Plasmepsin 4 112 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 490.71 | Molecular Weight (Monoisotopic): 490.2654 | AlogP: 5.79 | #Rotatable Bonds: 11 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 6.76 | CX LogD: 6.00 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -0.07 |
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):