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ID: ALA4114791
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCC1(C(=O)OC)/C(=C/C=O)O[C@@H]2CC(=O)N21
Standard InChI: InChI=1S/C12H13NO5/c1-3-5-12(11(16)17-2)8(4-6-14)18-10-7-9(15)13(10)12/h3-4,6,10H,1,5,7H2,2H3/b8-4-/t10-,12?/m1/s1
Standard InChI Key: WEJZNOFAZVDYFB-YTVFTGSSSA-N
Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
Beta-lactamase SHV-1 99 Activities
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Bacterial beta-lactamase TEM 177 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: 251.24 | Molecular Weight (Monoisotopic): 251.0794 | AlogP: 0.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.12 | CX LogD: -0.12 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.23 | Np Likeness Score: 1.39 |
References
| 1. (2015) Substituted clavulanic acid, |
Source
Source(1):