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ID: ALA4095160
Max Phase: Preclinical
Molecular Formula: C17H27O4PS
Molecular Weight: 358.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(CCCc1ccccc1)CSC(C)=O
Standard InChI: InChI=1S/C17H27O4PS/c1-4-20-22(19,21-5-2)17(14-23-15(3)18)13-9-12-16-10-7-6-8-11-16/h6-8,10-11,17H,4-5,9,12-14H2,1-3H3
Standard InChI Key: REPHMPMKUHEYEJ-UHFFFAOYSA-N
Associated Targets(non-human)
GIM-1 protein 72 Activities
Beta-lactamase VIM-2 381 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 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: 358.44 | Molecular Weight (Monoisotopic): 358.1368 | AlogP: 4.92 | #Rotatable Bonds: 11 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: 0.06 |
References
| 1. Skagseth S, Akhter S, Paulsen MH, Muhammad Z, Lauksund S, Samuelsen Ø, Leiros HS, Bayer A.. (2017) Metallo-β-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding., 135 [PMID:28445786] [10.1016/j.ejmech.2017.04.035] |
Source
Source(1):