| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3343358
Max Phase: Preclinical
Molecular Formula: C19H27N8NaO15P2
Molecular Weight: 670.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1O[C@@H](n2cc(COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)nn2)[C@H](O)[C@@H](O)[C@H]1O.[Na+]
Standard InChI: InChI=1S/C19H28N8O15P2.Na/c1-6-10(28)12(30)14(32)18(40-6)27-2-7(24-25-27)3-38-43(34,35)42-44(36,37)39-4-8-11(29)13(31)17(41-8)26-5-21-9-15(26)22-19(20)23-16(9)33;/h2,5-6,8,10-14,17-18,28-32H,3-4H2,1H3,(H,34,35)(H,36,37)(H3,20,22,23,33);/q;+1/p-1/t6-,8-,10+,11-,12+,13-,14-,17-,18-;/m1./s1
Standard InChI Key: XJLIGSLRXNRSKM-SZOJXHHLSA-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: 670.42 | Molecular Weight (Monoisotopic): 670.1149 | AlogP: -3.64 | #Rotatable Bonds: 10 |
| Polar Surface Area: 342.20 | Molecular Species: ACID | HBA: 20 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 23 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.84 | CX Basic pKa: 0.43 | CX LogP: -4.39 | CX LogD: -9.13 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.09 | Np Likeness Score: 0.71 |
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):