| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351097
Max Phase: Preclinical
Molecular Formula: C16H28N2O11
Molecular Weight: 424.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)C(O)O[C@H]2CO)O[C@@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13+,14+,15?,16-/m0/s1
Standard InChI Key: CDOJPCSDOXYJJF-VTTVLWDFSA-N
Associated Targets(Human)
Fucosyltransferase 10 23 Activities
Molecule Features
| 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 |
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: 424.40 | Molecular Weight (Monoisotopic): 424.1693 | AlogP: -5.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 207.27 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.50 | CX Basic pKa: | CX LogP: -5.28 | CX LogD: -5.28 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: 1.62 |
References
| 1. Dumas DP, Ichikawa Y, Wong C, Lowe JB, Nair RP. (1991) Enzymatic synthesis of sialyl Lex and derivatives based on a recombinant fucosyltransferase, 1 (8): [10.1016/S0960-894X(00)80270-X] |
Source
Source(1):