| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1939887
Max Phase: Preclinical
Molecular Formula: C6H10O4
Molecular Weight: 146.14
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (4S,5S)-4,5-Dihydroxyhexanedione
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)C(=O)[C@@H](O)[C@H](C)O
Standard InChI: InChI=1S/C6H10O4/c1-3(7)5(9)6(10)4(2)8/h3,5,7,9H,1-2H3/t3-,5-/m0/s1
Standard InChI Key: AIPDLMFOMKZWOH-UCORVYFPSA-N
Associated Targets(non-human)
Autoinducer 2-binding periplasmic protein luxP 60 Activities
Vibrio harveyi 399 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 146.14 | Molecular Weight (Monoisotopic): 146.0579 | AlogP: -1.11 | #Rotatable Bonds: 3 |
| 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: 12.28 | CX Basic pKa: | CX LogP: -0.48 | CX LogD: -0.48 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.49 | Np Likeness Score: 0.82 |
References
| 1. Rui F, Marques JC, Miller ST, Maycock CD, Xavier KB, Ventura MR.. (2012) Stereochemical diversity of AI-2 analogs modulates quorum sensing in Vibrio harveyi and Escherichia coli., 20 (1): [PMID:22137598] [10.1016/j.bmc.2011.11.007] |
Source
Source(1):