ID: ALA4212177
Chembl Id: CHEMBL4212177
PubChem CID: 145965293
Max Phase: Preclinical
Molecular Formula: C17H32O6
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-17-16(21)15(20)14(19)13(12-18)23-17/h9-10,13-21H,2-8,11-12H2,1H3/b10-9+/t13-,14-,15+,16-,17-/m1/s1
Standard InChI Key: RKAMQSRHUISBPW-WBYBYCDXSA-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: 332.44 | Molecular Weight (Monoisotopic): 332.2199 | AlogP: 1.11 | #Rotatable Bonds: 11 |
| 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: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.33 | Np Likeness Score: 2.13 |
| 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] |
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