ID: ALA4209246
Chembl Id: CHEMBL4209246
PubChem CID: 145964937
Max Phase: Preclinical
Molecular Formula: C13H24O6
Molecular Weight: 276.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H24O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h5-6,9-17H,2-4,7-8H2,1H3/b6-5+/t9-,10-,11+,12-,13-/m1/s1
Standard InChI Key: HCXKPQWUJMRSAU-HSWWYVHFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 276.33 | Molecular Weight (Monoisotopic): 276.1573 | AlogP: -0.45 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.21 | CX Basic pKa: ┄ | CX LogP: 0.16 | CX LogD: 0.16 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.37 | Np Likeness Score: 2.48 |
| 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(1):
