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ID: ALA3143369
Max Phase: Preclinical
Molecular Formula: C15H15NO7S
Molecular Weight: 353.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(CC(=O)Oc2ccccc2)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O
Standard InChI: InChI=1S/C15H15NO7S/c1-15(8-12(18)23-9-5-3-2-4-6-9)13(14(19)20)16-10(17)7-11(16)24(15,21)22/h2-6,11,13H,7-8H2,1H3,(H,19,20)/t11?,13-,15-/m0/s1
Standard InChI Key: YUSAKRYBEWWALK-MONRWBKMSA-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: 353.35 | Molecular Weight (Monoisotopic): 353.0569 | AlogP: 0.18 | #Rotatable Bonds: 4 |
| 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: 3.04 | CX Basic pKa: | CX LogP: 0.27 | CX LogD: -3.20 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.47 | Np Likeness Score: 0.25 |
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):