| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092311
Max Phase: Preclinical
Molecular Formula: C14H11F3N2O
Molecular Weight: 280.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCCc2nn(-c3cccc(C(F)(F)F)c3)cc21
Standard InChI: InChI=1S/C14H11F3N2O/c15-14(16,17)9-3-1-4-10(7-9)19-8-11-12(18-19)5-2-6-13(11)20/h1,3-4,7-8H,2,5-6H2
Standard InChI Key: KBJNTBNUIWOEEG-UHFFFAOYSA-N
Associated Targets(Human)
Leukocyte elastase 8173 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: 280.25 | Molecular Weight (Monoisotopic): 280.0823 | AlogP: 3.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.47 | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.72 |
References
| 1. Cantini N, Crocetti L, Guerrini G, Vergelli C, Schepetkin IA, Pallecchi M, Bartolucci G, Quinn MT, Teodori E, Giovannoni MP.. (2021) 1,5,6,7-Tetrahydro-4H-indazol-4-ones as human neutrophil elastase (HNE) inhibitors., 52 [PMID:34563669] [10.1016/j.bmcl.2021.128380] |
Source
Source(1):