| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3343359
Max Phase: Preclinical
Molecular Formula: C19H27N8NaO16P2
Molecular Weight: 686.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OCc3cn([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+]
Standard InChI: InChI=1S/C19H28N8O16P2.Na/c20-19-22-15-9(16(34)23-19)21-5-26(15)17-13(32)11(30)8(42-17)4-40-45(37,38)43-44(35,36)39-3-6-1-27(25-24-6)18-14(33)12(31)10(29)7(2-28)41-18;/h1,5,7-8,10-14,17-18,28-33H,2-4H2,(H,35,36)(H,37,38)(H3,20,22,23,34);/q;+1/p-1/t7-,8-,10+,11-,12+,13-,14-,17-,18-;/m1./s1
Standard InChI Key: CDRNJFZQWHQTDM-AZAPLDFKSA-M
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: 686.42 | Molecular Weight (Monoisotopic): 686.1099 | AlogP: -4.66 | #Rotatable Bonds: 11 |
| Polar Surface Area: 362.43 | Molecular Species: ACID | HBA: 21 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.84 | CX Basic pKa: 0.43 | CX LogP: -5.43 | CX LogD: -10.18 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.08 | Np Likeness Score: 0.63 |
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):