| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4212197
Max Phase: Preclinical
Molecular Formula: C15H28O6
Molecular Weight: 304.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC/C=C/CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H28O6/c1-2-3-4-5-6-7-8-9-20-15-14(19)13(18)12(17)11(10-16)21-15/h7-8,11-19H,2-6,9-10H2,1H3/b8-7+/t11-,12+,13+,14-,15+/m1/s1
Standard InChI Key: SWXLXJKZXWGSAS-WEDSWPTHSA-N
Associated Targets(non-human)
Lipopolysaccharide heptosyltransferase 1 62 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: 304.38 | Molecular Weight (Monoisotopic): 304.1886 | AlogP: 0.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.36 | Np Likeness Score: 2.33 |
References
| 1. Nkosana NK, Czyzyk DJ, Siegel ZS, Cote JM, Taylor EA.. (2018) Synthesis, kinetics and inhibition of Escherichia coli Heptosyltransferase I by monosaccharide analogues of Lipid A., 28 (4): [PMID:29398539] [10.1016/j.bmcl.2018.01.040] |
Source
Source(1):