| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3272698
Max Phase: Preclinical
Molecular Formula: C20H33N5O8
Molecular Weight: 471.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](C)OC(=O)N(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
Standard InChI: InChI=1S/C20H33N5O8/c1-7-32-19(30)13(4)33-20(31)24(6)23-17(28)15-9-8-10-25(15)18(29)12(3)22-16(27)11(2)21-14(5)26/h11-13,15H,7-10H2,1-6H3,(H,21,26)(H,22,27)(H,23,28)/t11-,12-,13-,15-/m0/s1
Standard InChI Key: MRSJVXQWBRMPSA-ABHRYQDASA-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: 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: 471.51 | Molecular Weight (Monoisotopic): 471.2329 | AlogP: -0.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 163.45 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.17 | CX Basic pKa: | CX LogP: -1.56 | CX LogD: -1.56 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -0.77 |
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):