| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3916503
Max Phase: Preclinical
Molecular Formula: C13H24O3
Molecular Weight: 228.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC[C@H]1OC(=O)C[C@H]1O
Standard InChI: InChI=1S/C13H24O3/c1-2-3-4-5-6-7-8-9-12-11(14)10-13(15)16-12/h11-12,14H,2-10H2,1H3/t11-,12-/m1/s1
Standard InChI Key: SGXZHQLDCQIVMV-VXGBXAGGSA-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: 228.33 | Molecular Weight (Monoisotopic): 228.1725 | AlogP: 2.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.91 | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.51 | Np Likeness Score: 1.84 |
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):