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ID: ALA551694
Max Phase: Preclinical
Molecular Formula: C21H23NO6
Molecular Weight: 385.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C(N)(CC(=O)OCc1ccccc1)CC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C21H23NO6/c1-26-20(25)21(22,12-18(23)27-14-16-8-4-2-5-9-16)13-19(24)28-15-17-10-6-3-7-11-17/h2-11H,12-15,22H2,1H3
Standard InChI Key: ZPNHJNSOMDNRHE-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: 385.42 | Molecular Weight (Monoisotopic): 385.1525 | AlogP: 2.12 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.86 | CX LogP: 2.46 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.52 | Np Likeness Score: 0.01 |
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):