| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1233551
Max Phase: Preclinical
Molecular Formula: C10H14N4O11P2
Molecular Weight: 428.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: JPXZQMKKFWMMGK-KQYNXXCUSA-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: 428.19 | Molecular Weight (Monoisotopic): 428.0134 | AlogP: -2.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 226.55 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.77 | CX Basic pKa: 0.56 | CX LogP: -3.22 | CX LogD: -8.07 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: 1.30 |
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):