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ID: ALA3143383
Max Phase: Preclinical
Molecular Formula: C15H16N2O7S
Molecular Weight: 368.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(CC(=O)Oc2ccc(N)cc2)[C@H](C(=O)O)N2C(=O)CC2S1(=O)=O
Standard InChI: InChI=1S/C15H16N2O7S/c1-15(7-12(19)24-9-4-2-8(16)3-5-9)13(14(20)21)17-10(18)6-11(17)25(15,22)23/h2-5,11,13H,6-7,16H2,1H3,(H,20,21)/t11?,13-,15-/m0/s1
Standard InChI Key: ZIKKQRQVGZWXFG-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: 368.37 | Molecular Weight (Monoisotopic): 368.0678 | AlogP: -0.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 144.07 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.97 | CX Basic pKa: 3.77 | CX LogP: -1.51 | CX LogD: -4.02 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.32 | 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):