| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273001
Max Phase: Preclinical
Molecular Formula: C12H21N3O6
Molecular Weight: 303.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](C)OC(=O)N(C)NC(=O)[C@H](C)NC(C)=O
Standard InChI: InChI=1S/C12H21N3O6/c1-6-20-11(18)8(3)21-12(19)15(5)14-10(17)7(2)13-9(4)16/h7-8H,6H2,1-5H3,(H,13,16)(H,14,17)/t7-,8-/m0/s1
Standard InChI Key: UPTOOMASMCQWPN-YUMQZZPRSA-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: 303.31 | Molecular Weight (Monoisotopic): 303.1430 | AlogP: -0.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: -0.76 | CX LogD: -0.76 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -0.65 |
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):