| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2303859
Max Phase: Preclinical
Molecular Formula: C16H29NO11
Molecular Weight: 411.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@@H]1O[C@@H](OC)[C@@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H29NO11/c1-6(19)17-9-11(21)14(8(5-24-2)27-15(9)25-3)28-16-13(23)12(22)10(20)7(4-18)26-16/h7-16,18,20-23H,4-5H2,1-3H3,(H,17,19)/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16-/m0/s1
Standard InChI Key: PPECGRUIPSBHLB-SVTOHCLSSA-N
Associated Targets(Human)
Fucosyltransferase 4 41 Activities
Associated Targets(non-human)
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,6-sialyltransferase 61 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 411.40 | Molecular Weight (Monoisotopic): 411.1741 | AlogP: -3.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 176.40 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.94 | CX Basic pKa: | CX LogP: -3.71 | CX LogD: -3.71 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: 1.65 |
References
| 1. Galan MC, Dodson CS, Venot AP, Boons GJ.. (2004) Glycosyltransferase activity can be selectively modulated by chemical modifications of acceptor substrates., 14 (9): [PMID:15081009] [10.1016/j.bmcl.2004.02.024] |
Source
Source(1):