| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275929
Max Phase: Preclinical
Molecular Formula: C24H22BrN3O5
Molecular Weight: 512.36
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)C1c1ccc(Br)cc1
Standard InChI: InChI=1S/C24H22BrN3O5/c1-2-33-24(30)22-20(14-9-11-15(25)12-10-14)21-18(7-4-8-19(21)29)27(23(22)26)16-5-3-6-17(13-16)28(31)32/h3,5-6,9-13,20H,2,4,7-8,26H2,1H3
Standard InChI Key: YYNQZTNUIPOJBV-UHFFFAOYSA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 512.36 | Molecular Weight (Monoisotopic): 511.0743 | AlogP: 4.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.35 | Np Likeness Score: -1.32 |
References
| 1. Chen T, Zhu G, Meng X, Zhang X.. (2020) Recent developments of small molecules with anti-inflammatory activities for the treatment of acute lung injury., 207 [PMID:32916382] [10.1016/j.ejmech.2020.112660] |
Source
Source(1):