| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4074988
Max Phase: Preclinical
Molecular Formula: C10H11NO3
Molecular Weight: 193.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(OCC2CC2)cn1
Standard InChI: InChI=1S/C10H11NO3/c12-10(13)9-4-3-8(5-11-9)14-6-7-1-2-7/h3-5,7H,1-2,6H2,(H,12,13)
Standard InChI Key: MSGZKTIVCZJNCO-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: 193.20 | Molecular Weight (Monoisotopic): 193.0739 | AlogP: 1.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.42 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.20 | CX Basic pKa: 5.60 | CX LogP: 0.01 | CX LogD: -1.63 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.79 | Np Likeness Score: -0.78 |
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):