| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146994
Max Phase: Preclinical
Molecular Formula: C8H8FNO2
Molecular Weight: 169.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1cccc(F)c1)NO
Standard InChI: InChI=1S/C8H8FNO2/c9-7-3-1-2-6(4-7)5-8(11)10-12/h1-4,12H,5H2,(H,10,11)
Standard InChI Key: VFSOLOWNRZXMRH-UHFFFAOYSA-N
Associated Targets(non-human)
Pseudolysin 353 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: 169.15 | Molecular Weight (Monoisotopic): 169.0539 | AlogP: 0.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.86 | CX Basic pKa: | CX LogP: 0.94 | CX LogD: 0.93 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.51 | Np Likeness Score: -1.46 |
References
| 1. Garner AL, Struss AK, Fullagar JL, Agrawal A, Moreno AY, Cohen SM, Janda KD.. (2012) 3-Hydroxy-1-alkyl-2-methylpyridine-4(1H)-thiones: Inhibition of the Pseudomonas aeruginosa Virulence Factor LasB., 3 (8): [PMID:23181168] [10.1021/ml300128f] |
Source
Source(1):