| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2303750
Max Phase: Preclinical
Molecular Formula: C20H35NO16
Molecular Weight: 545.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1[C@H](OC[C@@H]2O[C@@H](O[C@H]3[C@H](O)[C@H](O)C(O)O[C@H]3CO)[C@@H](O)[C@@H](O)[C@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)10(25)6(2-22)35-19(9)33-4-8-11(26)13(28)16(31)20(36-8)37-17-7(3-23)34-18(32)15(30)14(17)29/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15-,16-,17+,18?,19+,20-/m0/s1
Standard InChI Key: XUKPSCNNYKSPHN-NZVLPGIKSA-N
Associated Targets(Human)
Fucosyltransferase 10 23 Activities
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: 545.49 | Molecular Weight (Monoisotopic): 545.1956 | AlogP: -7.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 277.55 | Molecular Species: NEUTRAL | HBA: 16 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.21 | CX Basic pKa: | CX LogP: -6.76 | CX LogD: -6.76 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.14 | Np Likeness Score: 1.78 |
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):