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ID: ALA4063031
Max Phase: Preclinical
Molecular Formula: C13H19O4PS
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)SCC(CCCc1ccccc1)P(=O)(O)O
Standard InChI: InChI=1S/C13H19O4PS/c1-11(14)19-10-13(18(15,16)17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H2,15,16,17)
Standard InChI Key: YKOSPDLKXQRIKT-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: 302.33 | Molecular Weight (Monoisotopic): 302.0742 | AlogP: 2.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.74 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: -0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: 0.33 |
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):