| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273000
Max Phase: Preclinical
Molecular Formula: C9H16N2O5
Molecular Weight: 232.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](C)OC(=O)N(C)NC(C)=O
Standard InChI: InChI=1S/C9H16N2O5/c1-5-15-8(13)6(2)16-9(14)11(4)10-7(3)12/h6H,5H2,1-4H3,(H,10,12)/t6-/m0/s1
Standard InChI Key: SJOFIKCUFSRIHA-LURJTMIESA-N
Associated Targets(Human)
Leukocyte elastase 8173 Activities
Associated Targets(non-human)
Pancreatic elastase 395 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 232.24 | Molecular Weight (Monoisotopic): 232.1059 | AlogP: 0.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.42 | CX Basic pKa: | CX LogP: -0.23 | CX LogD: -0.23 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.55 | Np Likeness Score: -0.52 |
References
| 1. Dorn CP, Zimmerman M, Yang SS, Yurewicz EC, Ashe BM, Frankshun R, Jones H.. (1977) Proteinase inhibitors. I. Inhibitors of elastase., 20 (11): [PMID:915907] [10.1021/jm00221a020] |
Source
Source(1):