| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA509975
Max Phase: Preclinical
Molecular Formula: C12H11Cl2NO3
Molecular Weight: 288.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc(Cl)c(Cl)c1)N[C@H]1CCOC1=O
Standard InChI: InChI=1S/C12H11Cl2NO3/c13-8-2-1-7(5-9(8)14)6-11(16)15-10-3-4-18-12(10)17/h1-2,5,10H,3-4,6H2,(H,15,16)/t10-/m0/s1
Standard InChI Key: JBCVACDPJGBJKE-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: 288.13 | Molecular Weight (Monoisotopic): 287.0116 | AlogP: 1.97 | #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: 11.25 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | 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):