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ID: ALA4066383
Max Phase: Preclinical
Molecular Formula: C15H14N2O4
Molecular Weight: 286.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(OCC(=O)Nc2ccccc2)cn1
Standard InChI: InChI=1S/C15H14N2O4/c1-20-15(19)13-8-7-12(9-16-13)21-10-14(18)17-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,17,18)
Standard InChI Key: YHZGWAXXVMCTFO-UHFFFAOYSA-N
Associated Targets(non-human)
Regulatory protein RhlR 305 Activities
Escherichia coli 133304 Activities
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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: 286.29 | Molecular Weight (Monoisotopic): 286.0954 | AlogP: 1.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 1.61 | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -1.56 |
References
| 1. Tung TT, Jakobsen TH, Dao TT, Fuglsang AT, Givskov M, Christensen SB, Nielsen J.. (2017) Fusaric acid and analogues as Gram-negative bacterial quorum sensing inhibitors., 126 [PMID:28033578] [10.1016/j.ejmech.2016.11.044] |
Source
Source(1):