| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3272695
Max Phase: Preclinical
Molecular Formula: C16H27N5O6
Molecular Weight: 385.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
Standard InChI: InChI=1S/C16H27N5O6/c1-5-27-16(26)20-19-14(24)12-7-6-8-21(12)15(25)10(3)18-13(23)9(2)17-11(4)22/h9-10,12H,5-8H2,1-4H3,(H,17,22)(H,18,23)(H,19,24)(H,20,26)/t9-,10-,12-/m0/s1
Standard InChI Key: KFKNRAGFNFQUID-NHCYSSNCSA-N
Associated Targets(non-human)
CELA2A Pancreatic elastase (395 Activities)
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: 385.42 | Molecular Weight (Monoisotopic): 385.1961 | AlogP: -1.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 145.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.30 | CX Basic pKa: | CX LogP: -1.98 | CX LogD: -1.98 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.42 | Np Likeness Score: -1.12 |
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):