| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267331
Max Phase: Preclinical
Molecular Formula: C9H3F5O
Molecular Weight: 222.11
Associated Items:
Representations
Canonical SMILES: O=C/C=C/c1c(F)c(F)c(F)c(F)c1F
Standard InChI: InChI=1S/C9H3F5O/c10-5-4(2-1-3-15)6(11)8(13)9(14)7(5)12/h1-3H/b2-1+
Standard InChI Key: MSASXPHJYWAVPG-OWOJBTEDSA-N
Associated Targets(non-human)
HTH-type transcriptional regulator LuxR 29 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 222.11 | Molecular Weight (Monoisotopic): 222.0104 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.25 | Np Likeness Score: 0.26 |
References
| 1. Chen J, Lu Y, Ye X, Emam M, Zhang H, Wang H.. (2020) Current advances in Vibrio harveyi quorum sensing as drug discovery targets., 207 [PMID:32871343] [10.1016/j.ejmech.2020.112741] |
Source
Source(1):