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ID: ALA2333719
Max Phase: Preclinical
Molecular Formula: C18H36O6
Molecular Weight: 348.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-23-13-14-15(19)16(20)17(21)18(22)24-14/h14-22H,2-13H2,1H3/t14-,15+,16+,17-,18+/m1/s1
Standard InChI Key: TVGHHSJVOULIEK-ICUGJSFKSA-N
Associated Targets(non-human)
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: 348.48 | Molecular Weight (Monoisotopic): 348.2512 | AlogP: 1.72 | #Rotatable Bonds: 13 |
| 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: 11.30 | CX Basic pKa: | CX LogP: 2.59 | CX LogD: 2.59 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.38 | Np Likeness Score: 1.18 |
References
| 1. Chaveriat L, Gosselin I, Machut C, Martin P.. (2013) Synthesis, surface tension properties and antibacterial activities of amphiphilic D-galactopyranose derivatives., 62 [PMID:23353739] [10.1016/j.ejmech.2012.12.032] |
