| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288920
Max Phase: Preclinical
Molecular Formula: C17H12FN3O4
Molecular Weight: 341.30
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(F)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
Standard InChI: InChI=1S/C17H12FN3O4/c18-11-5-3-10(4-6-11)9-20-17(23)13-8-14(21(24)25)12-2-1-7-19-15(12)16(13)22/h1-8,22H,9H2,(H,20,23)
Standard InChI Key: IZMJAZNZORDAAN-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: 341.30 | Molecular Weight (Monoisotopic): 341.0812 | AlogP: 2.92 | #Rotatable Bonds: 4 |
| 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: 3.36 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.54 |
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):