ID: ALA4126163
Chembl Id: CHEMBL4126163
PubChem CID: 145963360
Max Phase: Preclinical
Molecular Formula: C21H36NO6PSi
Molecular Weight: 457.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@H](C)NP(=O)(OC/C=C(\C)CO[Si](C)(C)C(C)(C)C)Oc1ccccc1
Standard InChI: InChI=1S/C21H36NO6PSi/c1-17(16-27-30(7,8)21(3,4)5)14-15-26-29(24,22-18(2)20(23)25-6)28-19-12-10-9-11-13-19/h9-14,18H,15-16H2,1-8H3,(H,22,24)/b17-14+/t18-,29?/m0/s1
Standard InChI Key: NISFXSWVGDOJOI-XUGZEODLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 457.58 | Molecular Weight (Monoisotopic): 457.2050 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Davey MS, Malde R, Mykura RC, Baker AT, Taher TE, Le Duff CS, Willcox BE, Mehellou Y.. (2018) Synthesis and Biological Evaluation of ( E)-4-Hydroxy-3-methylbut-2-enyl Phosphate (HMBP) Aryloxy Triester Phosphoramidate Prodrugs as Activators of Vγ9/Vδ2 T-Cell Immune Responses., 61 (5): [PMID:29457898] [10.1021/acs.jmedchem.7b01824] |
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