| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3272704
Max Phase: Preclinical
Molecular Formula: C23H36N4O8
Molecular Weight: 496.56
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O
Standard InChI: InChI=1S/C23H36N4O8/c1-6-34-23(33)15(4)35-22(32)14(3)25-20(30)18-10-8-12-27(18)21(31)13(2)24-19(29)17-9-7-11-26(17)16(5)28/h13-15,17-18H,6-12H2,1-5H3,(H,24,29)(H,25,30)/t13-,14-,15-,17-,18-/m0/s1
Standard InChI Key: ZHOPONXZAIEINE-OIDVLUPKSA-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 |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 496.56 | Molecular Weight (Monoisotopic): 496.2533 | AlogP: -0.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 151.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.86 | CX Basic pKa: | CX LogP: -1.13 | CX LogD: -1.13 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -0.67 |
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):