| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3902636
Max Phase: Preclinical
Molecular Formula: C13H22O2
Molecular Weight: 210.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC[C@@H]1C=CC(=O)O1
Standard InChI: InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-12-10-11-13(14)15-12/h10-12H,2-9H2,1H3/t12-/m1/s1
Standard InChI Key: NOSYWYYBOOZFKS-GFCCVEGCSA-N
Associated Targets(non-human)
Streptococcus gordonii 131 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: 210.32 | Molecular Weight (Monoisotopic): 210.1620 | AlogP: 3.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.45 | Np Likeness Score: 2.06 |
References
| 1. Sweidan A, Chollet-Krugler M, van de Weghe P, Chokr A, Tomasi S, Bonnaure-Mallet M, Bousarghin L.. (2016) Design, synthesis and biological evaluation of potential antibacterial butyrolactones., 24 (22): [PMID:27687969] [10.1016/j.bmc.2016.09.040] |
Source
Source(1):