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ID: ALA3398148
Max Phase: Preclinical
Molecular Formula: C19H22N2O5S
Molecular Weight: 390.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N/O)c1ccccc1NS(=O)(=O)c1ccc(OC(=O)C(C)(C)C)cc1
Standard InChI: InChI=1S/C19H22N2O5S/c1-13(20-23)16-7-5-6-8-17(16)21-27(24,25)15-11-9-14(10-12-15)26-18(22)19(2,3)4/h5-12,21,23H,1-4H3/b20-13-
Standard InChI Key: MSIGLHAWDSGRGI-MOSHPQCFSA-N
Associated Targets(Human)
PRTN3 Tchem Leukocyte proteinase 3 (201 Activities)
ELANE Tclin Leukocyte elastase (8173 Activities)
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CTSG Tchem Cathepsin G (2304 Activities)
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Associated Targets(non-human)
F2 Thrombin (1630 Activities)
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Elane Neutrophil elastase (15 Activities)
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CELA2A Pancreatic elastase (395 Activities)
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Mus musculus (284745 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 390.46 | Molecular Weight (Monoisotopic): 390.1249 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.52 | CX Basic pKa: 1.39 | CX LogP: 3.43 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: -1.12 |
References
| 1. Hwang TL, Wang WH, Wang TY, Yu HP, Hsieh PW.. (2015) Synthesis and pharmacological characterization of 2-aminobenzaldehyde oxime analogs as dual inhibitors of neutrophil elastase and proteinase 3., 23 (5): [PMID:25650311] [10.1016/j.bmc.2014.12.056] |
Source
Source(1):