| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3343356
Max Phase: Preclinical
Molecular Formula: C16H26N6O15P2
Molecular Weight: 604.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H26N6O15P2/c17-1-4-7(23)9(25)11(27)15(35-4)36-39(31,32)37-38(29,30)33-2-5-8(24)10(26)14(34-5)22-3-19-6-12(22)20-16(18)21-13(6)28/h3-5,7-11,14-15,23-27H,1-2,17H2,(H,29,30)(H,31,32)(H3,18,20,21,28)/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1
Standard InChI Key: JALIVUIIJSSMML-JGQUBWHWSA-N
Associated Targets(Human)
Fucosyltransferase 9 24 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: 604.36 | Molecular Weight (Monoisotopic): 604.0931 | AlogP: -4.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 337.51 | Molecular Species: ZWITTERION | HBA: 18 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.73 | CX Basic pKa: 8.78 | CX LogP: -6.61 | CX LogD: -8.79 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: 1.25 |
References
| 1. Seelhorst K, Piernitzki T, Lunau N, Meier C, Hahn U.. (2014) Synthesis and analysis of potential α1,3-fucosyltransferase inhibitors., 22 (22): [PMID:25438767] [10.1016/j.bmc.2014.09.038] |
Source
Source(1):