| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289095
Max Phase: Preclinical
Molecular Formula: C13H13N3O4
Molecular Weight: 275.26
Associated Items:
Representations
Canonical SMILES: CC(C)NC(=O)c1cc([N+](=O)[O-])c2cccnc2c1O
Standard InChI: InChI=1S/C13H13N3O4/c1-7(2)15-13(18)9-6-10(16(19)20)8-4-3-5-14-11(8)12(9)17/h3-7,17H,1-2H3,(H,15,18)
Standard InChI Key: YTQHTLSWRNQVSG-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin B 3822 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 275.26 | Molecular Weight (Monoisotopic): 275.0906 | AlogP: 1.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.36 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.86 | CX Basic pKa: 0.69 | CX LogP: 2.27 | CX LogD: 0.84 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -1.27 |
References
| 1. Van de Walle T, Cools L, Mangelinckx S, D'hooghe M.. (2021) Recent contributions of quinolines to antimalarial and anticancer drug discovery research., 226 [PMID:34655985] [10.1016/j.ejmech.2021.113865] |
Source
Source(1):