| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3272359
Max Phase: Preclinical
Molecular Formula: C18H29N5O6
Molecular Weight: 411.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O
Standard InChI: InChI=1S/C18H29N5O6/c1-4-29-18(28)21-20-16(26)14-8-6-10-23(14)17(27)11(2)19-15(25)13-7-5-9-22(13)12(3)24/h11,13-14H,4-10H2,1-3H3,(H,19,25)(H,20,26)(H,21,28)/t11-,13-,14-/m0/s1
Standard InChI Key: HHBAWUXHCAQVDM-UBHSHLNASA-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: 411.46 | Molecular Weight (Monoisotopic): 411.2118 | AlogP: -0.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 137.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: -1.71 | CX LogD: -1.71 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.04 |
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):