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ID: ALA561821
Max Phase: Preclinical
Molecular Formula: C27H27NO6
Molecular Weight: 461.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C27H27NO6/c28-27(26(31)34-20-23-14-8-3-9-15-23,16-24(29)32-18-21-10-4-1-5-11-21)17-25(30)33-19-22-12-6-2-7-13-22/h1-15H,16-20,28H2
Standard InChI Key: LEIRLWNRJKDALU-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-lactamase 38 Activities
Beta-lactamase OXA-10 127 Activities
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Imipenem-hydrolyzing beta-lactamase 46 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: 461.51 | Molecular Weight (Monoisotopic): 461.1838 | AlogP: 3.69 | #Rotatable Bonds: 11 |
| 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: 4.18 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: 0.06 |
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):