| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA610554
Max Phase: Preclinical
Molecular Formula: C12H19N4O9P
Molecular Weight: 394.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: 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/C12H19N4O9P/c1-5(11(19)20)15-26(22,23)24-4-6-8(17)9(18)10(25-6)16-3-2-7(13)14-12(16)21/h2-3,5-6,8-10,17-18H,4H2,1H3,(H,19,20)(H2,13,14,21)(H2,15,22,23)/t5-,6+,8+,9+,10?/m0/s1
Standard InChI Key: UUEQDEICBVKJIL-TZMJUOFKSA-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: 394.28 | Molecular Weight (Monoisotopic): 394.0890 | AlogP: -2.38 | #Rotatable Bonds: 7 |
| 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: 2.43 | CX Basic pKa: | CX LogP: -3.23 | CX LogD: -8.95 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: 1.18 |
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):