| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4585928
Max Phase: Preclinical
Molecular Formula: C32H40N4O
Molecular Weight: 496.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCc1ccc(-n2nnc(CCN(CC)CC)c2-c2ccc(-c3ccc(OC)cc3)cc2)cc1
Standard InChI: InChI=1S/C32H40N4O/c1-5-8-9-10-25-11-19-29(20-12-25)36-32(31(33-34-36)23-24-35(6-2)7-3)28-15-13-26(14-16-28)27-17-21-30(37-4)22-18-27/h11-22H,5-10,23-24H2,1-4H3
Standard InChI Key: VQAQJZPUTFGKGL-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: 496.70 | Molecular Weight (Monoisotopic): 496.3202 | AlogP: 7.23 | #Rotatable Bonds: 13 |
| Polar Surface Area: 43.18 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.33 | CX LogP: 8.00 | CX LogD: 6.07 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.18 | Np Likeness Score: -0.84 |
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):