| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1939886
Max Phase: Preclinical
Molecular Formula: C5H5F3O4
Molecular Weight: 186.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C(=O)C(F)(F)F)[C@@H](O)CO
Standard InChI: InChI=1S/C5H5F3O4/c6-5(7,8)4(12)3(11)2(10)1-9/h2,9-10H,1H2/t2-/m0/s1
Standard InChI Key: DOCCRHSQUNVFRL-REOHCLBHSA-N
Associated Targets(non-human)
Autoinducer 2-binding periplasmic protein luxP 60 Activities
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 |
|---|
Properties
| Molecular Weight: 186.08 | Molecular Weight (Monoisotopic): 186.0140 | AlogP: -0.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.43 | CX Basic pKa: | CX LogP: 0.23 | CX LogD: 0.23 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.56 | Np Likeness Score: 0.25 |
References
| 1. Rui F, Marques JC, Miller ST, Maycock CD, Xavier KB, Ventura MR.. (2012) Stereochemical diversity of AI-2 analogs modulates quorum sensing in Vibrio harveyi and Escherichia coli., 20 (1): [PMID:22137598] [10.1016/j.bmc.2011.11.007] |
Source
Source(1):