| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA458672
Max Phase: Preclinical
Molecular Formula: C12H12N2O6
Molecular Weight: 280.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C12H12N2O6/c15-11(13-10-4-5-19-12(10)16)7-20-9-3-1-2-8(6-9)14(17)18/h1-3,6,10H,4-5,7H2,(H,13,15)/t10-/m0/s1
Standard InChI Key: BMGCHGSJQNDROH-JTQLQIEISA-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: 280.24 | Molecular Weight (Monoisotopic): 280.0695 | AlogP: 0.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.10 | CX Basic pKa: | CX LogP: 0.37 | CX LogD: 0.37 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: -1.41 |
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):