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ID: ALA558874
Max Phase: Preclinical
Molecular Formula: C10H15NO5
Molecular Weight: 229.23
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 3-Ethoxycarbonylpyroglutamate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCOC(=O)C1CC(=O)NC1C(=O)OCC
Standard InChI: InChI=1S/C10H15NO5/c1-3-15-9(13)6-5-7(12)11-8(6)10(14)16-4-2/h6,8H,3-5H2,1-2H3,(H,11,12)
Standard InChI Key: OUZUMLMSKXXOLI-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-lactamase 38 Activities
Imipenem-hydrolyzing beta-lactamase 46 Activities
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Beta-lactamase 730 Activities
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Beta-lactamase OXA-10 127 Activities
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Beta-lactamase VIM-4 18 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: 229.23 | Molecular Weight (Monoisotopic): 229.0950 | AlogP: -0.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.78 | CX Basic pKa: | CX LogP: -0.51 | CX LogD: -0.51 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.66 | Np Likeness Score: 0.24 |
References
| 1. Beck J, Vercheval L, Bebrone C, Herteg-Fernea A, Lassaux P, Marchand-Brynaert J.. (2009) Discovery of novel lipophilic inhibitors of OXA-10 enzyme (class D beta-lactamase) by screening amino analogs and homologs of citrate and isocitrate., 19 (13): [PMID:19467869] [10.1016/j.bmcl.2009.04.149] |
Source
Source(1):