ID: ALA1222151
Chembl Id: CHEMBL1222151
Cas Number: 40427-75-6
PubChem CID: 9549264
Product Number: O124406
Max Phase: Preclinical
Molecular Formula: C14H28O6
Molecular Weight: 292.37
Molecule Type: Small molecule
Associated Items:
Synonyms: Octyl Beta-D-Galactoside | Octyl Beta-D-Galactopyranoside|40427-75-6|Octyl beta-D-galactoside|OCTYL B-D-GALACTOPYRANOSIDE|n-Octyl-beta-D-glucopyranoside|n-octyl b-d-galactopyranoside|SCHEMBL286976|Octyl beta -D-galactopyranoside|CHEMBL1222151|DB07924|NS00072710|W-202663|Q27097158|(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol|octyl beta-D-galactoside; octyl D-galactoside; octyl galactoside|(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(octyloxy)oxane-3,4,5-triol
Canonical SMILES: CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14-/m1/s1
Standard InChI Key: HEGSGKPQLMEBJL-MBJXGIAVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 292.37 | Molecular Weight (Monoisotopic): 292.1886 | AlogP: 0.16 | #Rotatable Bonds: 9 |
| 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: 0.81 | CX LogD: 0.81 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.45 | Np Likeness Score: 1.81 |
| 1. Lairson LL, Watts AG, Wakarchuk WW, Withers SG.. (2006) Using substrate engineering to harness enzymatic promiscuity and expand biological catalysis., 2 (12): [PMID:17057723] [10.1038/nchembio828] |
| 2. Campo VL, Sesti-Costa R, Carneiro ZA, Silva JS, Schenkman S, Carvalho I.. (2012) Design, synthesis and the effect of 1,2,3-triazole sialylmimetic neoglycoconjugates on Trypanosoma cruzi and its cell surface trans-sialidase., 20 (1): [PMID:22154559] [10.1016/j.bmc.2011.11.022] |
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