ID: ALA458227
Chembl Id: CHEMBL458227
PubChem CID: 25014956
Max Phase: Preclinical
Molecular Formula: C13H12F3NO3S
Molecular Weight: 319.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C13H12F3NO3S/c14-13(15,16)21-9-3-1-8(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: LCZPJKBOXOQJFX-JTQLQIEISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 319.30 | Molecular Weight (Monoisotopic): 319.0490 | AlogP: 2.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.33 | CX Basic pKa: ┄ | CX LogP: 2.72 | CX LogD: 2.72 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.04 |
| 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] |
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