| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4228633
Max Phase: Preclinical
Molecular Formula: C25H24N4O2
Molecular Weight: 412.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cccc(-c2cc(-c3ccccc3)cc3nc(N)n(CC4CCCO4)c(=O)c23)c1
Standard InChI: InChI=1S/C25H24N4O2/c26-19-9-4-8-17(12-19)21-13-18(16-6-2-1-3-7-16)14-22-23(21)24(30)29(25(27)28-22)15-20-10-5-11-31-20/h1-4,6-9,12-14,20H,5,10-11,15,26H2,(H2,27,28)
Standard InChI Key: VEWFKNUERSAOIS-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Associated Targets(non-human)
Plasmepsin 1 207 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmepsin 4 112 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmepsin 2 774 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: Small molecule | 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: 412.49 | Molecular Weight (Monoisotopic): 412.1899 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -0.50 |
References
| 1. Rasina D, Stakanovs G, Borysov OV, Pantelejevs T, Bobrovs R, Kanepe-Lapsa I, Tars K, Jaudzems K, Jirgensons A.. (2018) 2-Aminoquinazolin-4(3H)-one based plasmepsin inhibitors with improved hydrophilicity and selectivity., 26 (9): [PMID:29636223] [10.1016/j.bmc.2018.04.012] |
Source
Source(1):