| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA456058
Max Phase: Preclinical
Molecular Formula: C13H15NO4
Molecular Weight: 249.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCC(=O)N[C@H]2CCOC2=O)cc1
Standard InChI: InChI=1S/C13H15NO4/c1-9-2-4-10(5-3-9)18-8-12(15)14-11-6-7-17-13(11)16/h2-5,11H,6-8H2,1H3,(H,14,15)/t11-/m0/s1
Standard InChI Key: JVOMVGTZFJDPIV-NSHDSACASA-N
Associated Targets(non-human)
Transcriptional activator protein traR 147 Activities
Transcriptional activator protein luxR 62 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 249.27 | Molecular Weight (Monoisotopic): 249.1001 | AlogP: 0.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.91 | CX Basic pKa: | CX LogP: 0.95 | CX LogD: 0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -0.91 |
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] |
Source
Source(1):