| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA560745
Max Phase: Preclinical
Molecular Formula: C6H10O4
Molecular Weight: 146.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)C(=O)[C@@H](O)CO
Standard InChI: InChI=1S/C6H10O4/c1-2-4(8)6(10)5(9)3-7/h5,7,9H,2-3H2,1H3/t5-/m0/s1
Standard InChI Key: XGKRNEMNIWHDPL-YFKPBYRVSA-N
Associated Targets(non-human)
Autoinducer 2-binding periplasmic protein luxP 60 Activities
Pseudomonas aeruginosa 123386 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 |
|---|
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: 146.14 | Molecular Weight (Monoisotopic): 146.0579 | AlogP: -1.11 | #Rotatable Bonds: 4 |
| 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: 12.48 | CX Basic pKa: | CX LogP: -0.20 | CX LogD: -0.20 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.49 | Np Likeness Score: 1.01 |
References
| 1. Ganin H, Tang X, Meijler MM.. (2009) Inhibition of Pseudomonas aeruginosa quorum sensing by AI-2 analogs., 19 (14): [PMID:19394822] [10.1016/j.bmcl.2009.03.163] |
| 2. Lowery CA, Salzameda NT, Sawada D, Kaufmann GF, Janda KD.. (2010) Medicinal chemistry as a conduit for the modulation of quorum sensing., 53 (21): [PMID:20669927] [10.1021/jm901742e] |
Source
Source(1):