| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4564399
Max Phase: Preclinical
Molecular Formula: C32H39ClN4O
Molecular Weight: 531.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(-n2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)c(Cl)c1
Standard InChI: InChI=1S/C32H39ClN4O/c1-5-8-9-10-24-11-20-31(29(33)23-24)37-32(30(34-35-37)21-22-36(6-2)7-3)27-14-12-25(13-15-27)26-16-18-28(38-4)19-17-26/h11-20,23H,5-10,21-22H2,1-4H3
Standard InChI Key: KTVKCZOVLWSGEM-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: 531.14 | Molecular Weight (Monoisotopic): 530.2812 | AlogP: 7.88 | #Rotatable Bonds: 13 |
| Polar Surface Area: 43.18 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.33 | CX LogP: 8.60 | CX LogD: 6.68 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.16 | Np Likeness Score: -0.90 |
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):