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ID: ALA4095782
Max Phase: Preclinical
Molecular Formula: C16H12N2O3
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nccc(-c3ccc(C(=O)O)nc3)c2c1
Standard InChI: InChI=1S/C16H12N2O3/c1-21-11-3-5-14-13(8-11)12(6-7-17-14)10-2-4-15(16(19)20)18-9-10/h2-9H,1H3,(H,19,20)
Standard InChI Key: WCUBDLTZOJLYFX-UHFFFAOYSA-N
Associated Targets(non-human)
Regulatory protein RhlR 305 Activities
Escherichia coli 133304 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: 280.28 | Molecular Weight (Monoisotopic): 280.0848 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.31 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.78 | CX Basic pKa: 5.34 | CX LogP: 0.91 | CX LogD: -0.73 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.44 |
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):