| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3609492
Max Phase: Preclinical
Molecular Formula: C15H14O4
Molecular Weight: 258.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cc1ccc2ccccc2c1)C(=O)[C@@H](O)CO
Standard InChI: InChI=1S/C15H14O4/c16-9-14(18)15(19)13(17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,14,16,18H,8-9H2/t14-/m0/s1
Standard InChI Key: KSRLKMKDXRGWHX-AWEZNQCLSA-N
Associated Targets(non-human)
Vibrio harveyi 399 Activities
Autoinducer 2-binding periplasmic protein luxP 60 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: 258.27 | Molecular Weight (Monoisotopic): 258.0892 | AlogP: 0.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.35 | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: 0.33 |
References
| 1. Mandabi A, Ganin H, Meijler MM.. (2015) Synergistic activation of quorum sensing in Vibrio harveyi., 25 (18): [PMID:26248803] [10.1016/j.bmcl.2015.07.028] |
Source
Source(1):