| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4569466
Max Phase: Preclinical
Molecular Formula: C36H40N2O2
Molecular Weight: 532.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCN(Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C36H40N2O2/c1-2-3-26-40-35-20-18-33(19-21-35)36(39)38(28-30-14-16-32(17-15-30)31-12-8-5-9-13-31)34-22-24-37(25-23-34)27-29-10-6-4-7-11-29/h4-21,34H,2-3,22-28H2,1H3
Standard InChI Key: KFXHIJXBEYHCQC-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: 532.73 | Molecular Weight (Monoisotopic): 532.3090 | AlogP: 7.84 | #Rotatable Bonds: 11 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.48 | CX LogP: 7.56 | CX LogD: 6.44 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: -1.23 |
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):