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ID: ALA562158
Max Phase: Preclinical
Molecular Formula: C8H14ClNO6
Molecular Weight: 219.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CC(N)(CC(=O)OC)C(=O)O.Cl
Standard InChI: InChI=1S/C8H13NO6.ClH/c1-14-5(10)3-8(9,7(12)13)4-6(11)15-2;/h3-4,9H2,1-2H3,(H,12,13);1H
Standard InChI Key: WQYWBBSTKHHCNC-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: 219.19 | Molecular Weight (Monoisotopic): 219.0743 | AlogP: -1.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.92 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.72 | CX Basic pKa: 7.97 | CX LogP: -3.40 | CX LogD: -3.49 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: 0.53 |
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):