| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3215512
Max Phase: Preclinical
Molecular Formula: C25H42N2O19
Molecular Weight: 674.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@@H]2[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](NC(C)=O)C(O)O[C@H]3CO)O[C@@H](CO)[C@@H]2O)(C(=O)O)C[C@H]1O
Standard InChI: InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/t9-,10-,11+,12+,13-,14+,15-,16+,17-,18+,19-,20-,21+,22?,23+,25+/m1/s1
Standard InChI Key: GVXWGQLSDZJHFY-BYFHEYADSA-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: 674.61 | Molecular Weight (Monoisotopic): 674.2382 | AlogP: -8.08 | #Rotatable Bonds: 12 |
| Polar Surface Area: 343.95 | Molecular Species: ACID | HBA: 18 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: -7.39 | CX LogD: -10.88 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.09 | Np Likeness Score: 1.61 |
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):