| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3273008
Max Phase: Preclinical
Molecular Formula: C18H30N6O7
Molecular Weight: 442.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(N)=O
Standard InChI: InChI=1S/C18H30N6O7/c1-9(20-12(4)25)15(27)21-10(2)17(29)24-8-6-7-13(24)16(28)22-23(5)18(30)31-11(3)14(19)26/h9-11,13H,6-8H2,1-5H3,(H2,19,26)(H,20,25)(H,21,27)(H,22,28)/t9-,10-,11-,13-/m0/s1
Standard InChI Key: CUJCVIWEKLAWFI-ZPFDUUQYSA-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: 442.47 | Molecular Weight (Monoisotopic): 442.2176 | AlogP: -2.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 180.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.17 | CX Basic pKa: | CX LogP: -2.87 | CX LogD: -2.87 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: -0.78 |
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):