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ID: ALA562216
Max Phase: Preclinical
Molecular Formula: C14H15NO8
Molecular Weight: 325.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(CC(=O)O)(NC(=O)COc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C14H15NO8/c16-10(8-23-9-4-2-1-3-5-9)15-14(13(21)22,6-11(17)18)7-12(19)20/h1-5H,6-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
Standard InChI Key: HIBMZDRSIYPGGD-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: 325.27 | Molecular Weight (Monoisotopic): 325.0798 | AlogP: -0.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 150.23 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.21 | CX Basic pKa: | CX LogP: -0.09 | CX LogD: -8.20 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.49 | Np Likeness Score: -0.46 |
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):