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ID: ALA4101674
Max Phase: Preclinical
Molecular Formula: C14H12N2O4
Molecular Weight: 272.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccc(C(=O)O)nc1)Nc1ccccc1
Standard InChI: InChI=1S/C14H12N2O4/c17-13(16-10-4-2-1-3-5-10)9-20-11-6-7-12(14(18)19)15-8-11/h1-8H,9H2,(H,16,17)(H,18,19)
Standard InChI Key: IZCOEVNMVZZPGU-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: 272.26 | Molecular Weight (Monoisotopic): 272.0797 | AlogP: 1.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.52 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.19 | CX Basic pKa: 5.59 | CX LogP: 0.15 | CX LogD: -1.50 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -1.50 |
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):