| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3986271
Max Phase: Preclinical
Molecular Formula: C17H32O3
Molecular Weight: 284.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCC[C@H]1OC(=O)C[C@H]1O
Standard InChI: InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-15(18)14-17(19)20-16/h15-16,18H,2-14H2,1H3/t15-,16-/m1/s1
Standard InChI Key: NNXQMQBNCJBAAK-HZPDHXFCSA-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: 284.44 | Molecular Weight (Monoisotopic): 284.2351 | AlogP: 4.36 | #Rotatable Bonds: 12 |
| 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: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.43 | Np Likeness Score: 1.47 |
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):