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ID: ALA3143361
Max Phase: Preclinical
Molecular Formula: C13H19NO7S
Molecular Weight: 333.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)C[C@@]1(C)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O
Standard InChI: InChI=1S/C13H19NO7S/c1-12(2,3)21-9(16)6-13(4)10(11(17)18)14-7(15)5-8(14)22(13,19)20/h8,10H,5-6H2,1-4H3,(H,17,18)/t8?,10-,13-/m0/s1
Standard InChI Key: JGHXQHPLJYLBHK-HLGRJFAPSA-N
Associated Targets(non-human)
Carbepenem-hydrolyzing beta-lactamase KPC 120 Activities
Beta-lactamase type II 170 Activities
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Beta-lactamase 285 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 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: 333.36 | Molecular Weight (Monoisotopic): 333.0882 | AlogP: -0.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.05 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.31 | CX Basic pKa: | CX LogP: -0.33 | CX LogD: -3.76 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: 0.32 |
References
| 1. Gottstein WJ, Haynes UJ, McGregor DN.. (1985) Synthesis and beta-lactamase inhibitory properties of 2 beta-[(acyloxy)methyl]-2-methylpenam-3 alpha-carboxylic acid 1,1-dioxides., 28 (4): [PMID:3872369] [10.1021/jm00382a025] |
Source
Source(1):