| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4075324
Max Phase: Preclinical
Molecular Formula: C16H27O4P
Molecular Weight: 314.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(OCC)C(CO)CCCCc1ccccc1
Standard InChI: InChI=1S/C16H27O4P/c1-3-19-21(18,20-4-2)16(14-17)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11,16-17H,3-4,8-9,12-14H2,1-2H3
Standard InChI Key: STMXZOFMXPPVCH-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 |
|---|
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: 314.36 | Molecular Weight (Monoisotopic): 314.1647 | AlogP: 4.03 | #Rotatable Bonds: 11 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.23 | CX LogD: 3.23 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: 0.21 |
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):