| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213417
Max Phase: Preclinical
Molecular Formula: C14H26O6
Molecular Weight: 290.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H26O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h6-7,10-18H,2-5,8-9H2,1H3/b7-6+/t10-,11-,12+,13-,14-/m1/s1
Standard InChI Key: FAMIGXCYAAOZQR-DHKARVMASA-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: 290.36 | Molecular Weight (Monoisotopic): 290.1729 | AlogP: -0.06 | #Rotatable Bonds: 8 |
| 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: 0.61 | CX LogD: 0.61 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.37 | Np Likeness Score: 2.39 |
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):