| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284520
Max Phase: Preclinical
Molecular Formula: C14H8F4N2
Molecular Weight: 280.22
Associated Items:
Representations
Canonical SMILES: N#CC(c1ccc(F)cc1)c1cccc(C(F)(F)F)n1
Standard InChI: InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H
Standard InChI Key: DXQNDKQUHKVTTC-UHFFFAOYSA-N
Associated Targets(non-human)
PvdQ 215 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: 280.22 | Molecular Weight (Monoisotopic): 280.0624 | AlogP: 3.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 36.68 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.71 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -1.48 |
References
| 1. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A.. (2016) Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections., 59 (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698] |
Source
Source(1):