| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA247567
Max Phase: Preclinical
Molecular Formula: C9H12O6
Molecular Weight: 216.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OCC(OC(C)=O)C(=O)C(C)=O
Standard InChI: InChI=1S/C9H12O6/c1-5(10)9(13)8(15-7(3)12)4-14-6(2)11/h8H,4H2,1-3H3
Standard InChI Key: RJTZPRQEDHJPHV-UHFFFAOYSA-N
Associated Targets(non-human)
Vibrio harveyi 399 Activities
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: 216.19 | Molecular Weight (Monoisotopic): 216.0634 | AlogP: -0.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.02 | CX LogD: -0.02 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.46 | Np Likeness Score: 0.86 |
References
| 1. Frezza M, Soulère L, Balestrino D, Gohar M, Deshayes C, Queneau Y, Forestier C, Doutheau A.. (2007) Ac2-DPD, the bis-(O)-acetylated derivative of 4,5-dihydroxy-2,3-pentanedione (DPD) is a convenient stable precursor of bacterial quorum sensing autoinducer AI-2., 17 (5): [PMID:17169556] [10.1016/j.bmcl.2006.11.076] |
Source
Source(1):