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ID: ALA468624
Max Phase: Preclinical
Molecular Formula: C13H12F3NO3
Molecular Weight: 287.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C13H12F3NO3/c14-13(15,16)9-3-1-8(2-4-9)7-11(18)17-10-5-6-20-12(10)19/h1-4,10H,5-7H2,(H,17,18)/t10-/m0/s1
Standard InChI Key: HYPQMBQCQQDGGJ-JTQLQIEISA-N
Associated Targets(non-human)
Transcriptional activator protein traR 147 Activities
Transcriptional activator protein luxR 62 Activities
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Transcriptional activator protein lasR 432 Activities
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Transcriptional activator protein luxR 400 Activities
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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 |
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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: 287.24 | Molecular Weight (Monoisotopic): 287.0769 | AlogP: 1.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.37 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -0.88 |
References
| 1. Geske GD, Mattmann ME, Blackwell HE.. (2008) Evaluation of a focused library of N-aryl L-homoserine lactones reveals a new set of potent quorum sensing modulators., 18 (22): [PMID:18760602] [10.1016/j.bmcl.2008.07.089] |
| 2. Lowery CA, Salzameda NT, Sawada D, Kaufmann GF, Janda KD.. (2010) Medicinal chemistry as a conduit for the modulation of quorum sensing., 53 (21): [PMID:20669927] [10.1021/jm901742e] |
| 3. Chbib C.. (2020) Impact of the structure-activity relationship of AHL analogues on quorum sensing in Gram-negative bacteria., 28 (3): [PMID:31918952] [10.1016/j.bmc.2019.115282] |
| 4. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C.. (2021) Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review., 226 [PMID:34626877] [10.1016/j.ejmech.2021.113864] |
Source
Source(1):