| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1232205
Max Phase: Preclinical
Molecular Formula: C10H15N5O10P2
Molecular Weight: 427.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
Standard InChI: InChI=1S/C10H15N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
Standard InChI Key: CIKGWCTVFSRMJU-KVQBGUIXSA-N
Associated Targets(Human)
Fucosyltransferase 9 24 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: 427.20 | Molecular Weight (Monoisotopic): 427.0294 | AlogP: -1.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 232.34 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.77 | CX Basic pKa: 0.44 | CX LogP: -2.53 | CX LogD: -7.39 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.29 | Np Likeness Score: 1.11 |
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):