| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4061495
Max Phase: Preclinical
Molecular Formula: C12H19O3PS
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)C(CS)CCCCc1ccccc1
Standard InChI: InChI=1S/C12H19O3PS/c13-16(14,15)12(10-17)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10H2,(H2,13,14,15)
Standard InChI Key: WYMCBVFBZXZFAG-UHFFFAOYSA-N
Associated Targets(non-human)
GIM-1 protein 72 Activities
Beta-lactamase VIM-2 381 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 274.32 | Molecular Weight (Monoisotopic): 274.0793 | AlogP: 2.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.74 | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.41 | Np Likeness Score: 0.35 |
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):