ID: ALA4161808
Chembl Id: CHEMBL4161808
PubChem CID: 145956747
Max Phase: Preclinical
Molecular Formula: C18H33O7P
Molecular Weight: 392.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=C\CCP(=O)(COC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO
Standard InChI: InChI=1S/C18H33O7P/c1-14(11-19)9-8-10-26(22,13-24-16(21)18(5,6)7)25-12-23-15(20)17(2,3)4/h9,19H,8,10-13H2,1-7H3/b14-9+
Standard InChI Key: BKAVTGWYZACWLT-NTEUORMPSA-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: 392.43 | Molecular Weight (Monoisotopic): 392.1964 | AlogP: 3.70 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: 0.93 |
| 1. Foust BJ, Poe MM, Lentini NA, Hsiao CC, Wiemer AJ, Wiemer DF.. (2017) Mixed Aryl Phosphonate Prodrugs of a Butyrophilin Ligand., 8 (9): [PMID:28947936] [10.1021/acsmedchemlett.7b00245] |
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