| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4225394
Max Phase: Preclinical
Molecular Formula: C28H29N3O2
Molecular Weight: 439.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2cc(-c3ccc(CCCc4ccccc4)cc3)ccc2c(=O)n1CC1CCCO1
Standard InChI: InChI=1S/C28H29N3O2/c29-28-30-26-18-23(15-16-25(26)27(32)31(28)19-24-10-5-17-33-24)22-13-11-21(12-14-22)9-4-8-20-6-2-1-3-7-20/h1-3,6-7,11-16,18,24H,4-5,8-10,17,19H2,(H2,29,30)
Standard InChI Key: LOBCJUCVSNWELD-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: 439.56 | Molecular Weight (Monoisotopic): 439.2260 | AlogP: 5.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.30 | CX LogP: 5.77 | CX LogD: 5.76 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.47 |
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):