| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5093748
Max Phase: Preclinical
Molecular Formula: C21H21N3O
Molecular Weight: 331.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)NC2CCCc3c2cnn3-c2ccccc2)c1
Standard InChI: InChI=1S/C21H21N3O/c1-15-7-5-8-16(13-15)21(25)23-19-11-6-12-20-18(19)14-22-24(20)17-9-3-2-4-10-17/h2-5,7-10,13-14,19H,6,11-12H2,1H3,(H,23,25)
Standard InChI Key: NQBRWMYTNGLCLZ-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: 331.42 | Molecular Weight (Monoisotopic): 331.1685 | AlogP: 3.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.78 | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.71 |
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):