| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088517
Max Phase: Preclinical
Molecular Formula: C13H18N4O2
Molecular Weight: 262.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCCc2nn(CC(=O)N3CCNCC3)cc21
Standard InChI: InChI=1S/C13H18N4O2/c18-12-3-1-2-11-10(12)8-17(15-11)9-13(19)16-6-4-14-5-7-16/h8,14H,1-7,9H2
Standard InChI Key: MOXRPGBETQIPCA-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: 262.31 | Molecular Weight (Monoisotopic): 262.1430 | AlogP: -0.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.72 | CX LogP: -0.83 | CX LogD: -1.33 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.45 |
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):