| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA609516
Max Phase: Preclinical
Molecular Formula: C15H25N4O9P
Molecular Weight: 436.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NP(=O)(O)OC[C@H]1OC(n2ccc(N)nc2=O)[C@H](O)[C@@H]1O)C(=O)O
Standard InChI: InChI=1S/C15H25N4O9P/c1-7(2)5-8(14(22)23)18-29(25,26)27-6-9-11(20)12(21)13(28-9)19-4-3-10(16)17-15(19)24/h3-4,7-9,11-13,20-21H,5-6H2,1-2H3,(H,22,23)(H2,16,17,24)(H2,18,25,26)/t8-,9+,11+,12+,13?/m0/s1
Standard InChI Key: WOELGXZWKAHHFH-NDOBCPHVSA-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: 436.36 | Molecular Weight (Monoisotopic): 436.1359 | AlogP: -1.35 | #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: 2.45 | CX Basic pKa: | CX LogP: -1.97 | CX LogD: -7.62 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: 1.15 |
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):