| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5091316
Max Phase: Preclinical
Molecular Formula: C11H12N2O2
Molecular Weight: 204.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCCc2nn(C(=O)C3CC3)cc21
Standard InChI: InChI=1S/C11H12N2O2/c14-10-3-1-2-9-8(10)6-13(12-9)11(15)7-4-5-7/h6-7H,1-5H2
Standard InChI Key: GKDODFNEXITXEL-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: 204.23 | Molecular Weight (Monoisotopic): 204.0899 | AlogP: 1.45 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.56 | CX LogD: 0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: -0.89 |
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):