| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA609800
Max Phase: Preclinical
Molecular Formula: C18H23N4O9P
Molecular Weight: 470.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccn(C2O[C@H](COP(=O)(O)N[C@@H](Cc3ccccc3)C(=O)O)[C@@H](O)[C@H]2O)c(=O)n1
Standard InChI: InChI=1S/C18H23N4O9P/c19-13-6-7-22(18(27)20-13)16-15(24)14(23)12(31-16)9-30-32(28,29)21-11(17(25)26)8-10-4-2-1-3-5-10/h1-7,11-12,14-16,23-24H,8-9H2,(H,25,26)(H2,19,20,27)(H2,21,28,29)/t11-,12+,14+,15+,16?/m0/s1
Standard InChI Key: GVVQXLLUBYSMOZ-QLTCMSEGSA-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: 470.38 | Molecular Weight (Monoisotopic): 470.1203 | AlogP: -1.15 | #Rotatable Bonds: 9 |
| Polar Surface Area: 206.46 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.44 | CX Basic pKa: | CX LogP: -1.57 | CX LogD: -7.24 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: 0.96 |
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):