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ID: ALA509901
Max Phase: Preclinical
Molecular Formula: C12H21NO6
Molecular Weight: 275.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CC(N)(CC(=O)OCC)C(=O)OCC
Standard InChI: InChI=1S/C12H21NO6/c1-4-17-9(14)7-12(13,11(16)19-6-3)8-10(15)18-5-2/h4-8,13H2,1-3H3
Standard InChI Key: OUTCCXFGNSXCFR-UHFFFAOYSA-N
Associated Targets(non-human)
Imipenem-hydrolyzing beta-lactamase 46 Activities
Beta-lactamase OXA-10 127 Activities
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Beta-lactamase 38 Activities
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Beta-lactamase 730 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: 275.30 | Molecular Weight (Monoisotopic): 275.1369 | AlogP: 0.15 | #Rotatable Bonds: 8 |
| 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: 0.08 | CX LogD: 0.07 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: 0.11 |
References
| 1. Beck J, Sauvage E, Charlier P, Marchand-Brynaert J.. (2008) 2-Aminopropane-1,2,3-tricarboxylic acid: Synthesis and co-crystallization with the class A beta-lactamase BS3 of Bacillus licheniformis., 18 (13): [PMID:18515103] [10.1016/j.bmcl.2008.05.045] |
| 2. 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):