| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4590673
Max Phase: Preclinical
Molecular Formula: C27H32N2O2S
Molecular Weight: 448.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C27H32N2O2S/c1-2-3-6-19-10-13-23(14-11-19)32(30,31)27-25-16-15-24(29-25)26(27)28-18-20-9-12-21-7-4-5-8-22(21)17-20/h4-5,7-14,17,24-29H,2-3,6,15-16,18H2,1H3
Standard InChI Key: GKAVVSYHDDVTLT-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 |
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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: 448.63 | Molecular Weight (Monoisotopic): 448.2184 | AlogP: 4.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.08 | CX LogP: 5.42 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -0.18 |
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):