| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5088711
Max Phase: Preclinical
Molecular Formula: C15H13BrN2O2
Molecular Weight: 333.19
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C(=O)n2cc3c(n2)CCC(Br)C3=O)c1
Standard InChI: InChI=1S/C15H13BrN2O2/c1-9-3-2-4-10(7-9)15(20)18-8-11-13(17-18)6-5-12(16)14(11)19/h2-4,7-8,12H,5-6H2,1H3
Standard InChI Key: NOJQPVMLGKIFKM-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: 333.19 | Molecular Weight (Monoisotopic): 332.0160 | AlogP: 2.77 | #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: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.75 | Np Likeness Score: -0.82 |
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):