| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4081245
Max Phase: Preclinical
Molecular Formula: C18H29O4PS
Molecular Weight: 372.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(CCCCc1ccccc1)CSC(C)=O
Standard InChI: InChI=1S/C18H29O4PS/c1-4-21-23(20,22-5-2)18(15-24-16(3)19)14-10-9-13-17-11-7-6-8-12-17/h6-8,11-12,18H,4-5,9-10,13-15H2,1-3H3
Standard InChI Key: PVQHNKSRLFOIFO-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: 372.47 | Molecular Weight (Monoisotopic): 372.1524 | AlogP: 5.31 | #Rotatable Bonds: 12 |
| Polar Surface Area: 52.60 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: 0.09 |
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):