| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3273009
Max Phase: Preclinical
Molecular Formula: C20H32N6O7
Molecular Weight: 468.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)OC(C)C(N)=O
Standard InChI: InChI=1S/C20H32N6O7/c1-11(22-17(29)14-7-5-9-25(14)13(3)27)19(31)26-10-6-8-15(26)18(30)23-24(4)20(32)33-12(2)16(21)28/h11-12,14-15H,5-10H2,1-4H3,(H2,21,28)(H,22,29)(H,23,30)/t11-,12?,14-,15-/m0/s1
Standard InChI Key: IVTIEKSTBVZNSS-WOOSNZAASA-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: 468.51 | Molecular Weight (Monoisotopic): 468.2332 | AlogP: -1.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 171.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.04 | CX Basic pKa: | CX LogP: -2.60 | CX LogD: -2.60 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -0.73 |
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):