| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA609514
Max Phase: Preclinical
Molecular Formula: C13H19N4O11P
Molecular Weight: 438.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccn(C2O[C@H](COP(=O)(O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](O)[C@H]2O)c(=O)n1
Standard InChI: InChI=1S/C13H19N4O11P/c14-7-1-2-17(13(24)15-7)11-10(21)9(20)6(28-11)4-27-29(25,26)16-5(12(22)23)3-8(18)19/h1-2,5-6,9-11,20-21H,3-4H2,(H,18,19)(H,22,23)(H2,14,15,24)(H2,16,25,26)/t5-,6+,9+,10+,11?/m0/s1
Standard InChI Key: FDQHTCAEJRXJHY-WLJLNKNQSA-N
Associated Targets(non-human)
CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase 29 Activities
CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,6-sialyltransferase 61 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 438.29 | Molecular Weight (Monoisotopic): 438.0788 | AlogP: -2.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 243.76 | Molecular Species: ACID | HBA: 11 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.41 | CX Basic pKa: | CX LogP: -3.87 | CX LogD: -11.87 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.19 | Np Likeness Score: 1.21 |
References
| 1. Whalen LJ, McEvoy KA, Halcomb RL.. (2003) Synthesis and evaluation of phosphoramidate amino acid-based inhibitors of sialyltransferases., 13 (2): [PMID:12482445] [10.1016/s0960-894x(02)00735-7] |
Source
Source(1):