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ID: ALA559429
Max Phase: Preclinical
Molecular Formula: C12H19NO5
Molecular Weight: 257.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCC1(C(=O)OCC)CCC(=O)N1
Standard InChI: InChI=1S/C12H19NO5/c1-3-17-10(15)6-8-12(11(16)18-4-2)7-5-9(14)13-12/h3-8H2,1-2H3,(H,13,14)
Standard InChI Key: ZLFRNKWCMRBQDB-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: 257.29 | Molecular Weight (Monoisotopic): 257.1263 | AlogP: 0.54 | #Rotatable Bonds: 6 |
| 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: 10.93 | CX Basic pKa: | CX LogP: 0.20 | CX LogD: 0.20 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: 0.35 |
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):