| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3953019
Max Phase: Preclinical
Molecular Formula: C22H38O4
Molecular Weight: 366.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC[C@@H]1OC(=O)C(C)=C1C(=O)O
Standard InChI: InChI=1S/C22H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(21(23)24)18(2)22(25)26-19/h19H,3-17H2,1-2H3,(H,23,24)/t19-/m0/s1
Standard InChI Key: ZOZVMQGVRDVZLD-IBGZPJMESA-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: 366.54 | Molecular Weight (Monoisotopic): 366.2770 | AlogP: 6.18 | #Rotatable Bonds: 16 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.38 | CX Basic pKa: | CX LogP: 7.53 | CX LogD: 4.12 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.26 | Np Likeness Score: 0.98 |
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):