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ID: ALA4089201
Max Phase: Preclinical
Molecular Formula: C14H23O3PS
Molecular Weight: 302.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(CS)CCc1ccccc1
Standard InChI: InChI=1S/C14H23O3PS/c1-3-16-18(15,17-4-2)14(12-19)11-10-13-8-6-5-7-9-13/h5-9,14,19H,3-4,10-12H2,1-2H3
Standard InChI Key: QYELYSWQAQKLKW-UHFFFAOYSA-N
Associated Targets(non-human)
GIM-1 protein 72 Activities
Beta-lactamase VIM-2 381 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: 302.38 | Molecular Weight (Monoisotopic): 302.1106 | AlogP: 4.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.05 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.40 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.55 | Np Likeness Score: -0.04 |
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):