ID: ALA467396
Chembl Id: CHEMBL467396
PubChem CID: 44581189
Max Phase: Preclinical
Molecular Formula: C14H14F3NO3
Molecular Weight: 301.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C14H14F3NO3/c15-14(16,17)10-4-1-9(2-5-10)3-6-12(19)18-11-7-8-21-13(11)20/h1-2,4-5,11H,3,6-8H2,(H,18,19)/t11-/m0/s1
Standard InChI Key: RZEZMFGPIBIOGS-NSHDSACASA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 301.26 | Molecular Weight (Monoisotopic): 301.0926 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.53 | CX Basic pKa: ┄ | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -0.78 |
| 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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