ID: ALA4174454
Chembl Id: CHEMBL4174454
PubChem CID: 145952549
Max Phase: Preclinical
Molecular Formula: C18H27O5P
Molecular Weight: 354.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=C\CCP(=O)(COC(=O)C(C)(C)C)Oc1ccccc1)CO
Standard InChI: InChI=1S/C18H27O5P/c1-15(13-19)9-8-12-24(21,14-22-17(20)18(2,3)4)23-16-10-6-5-7-11-16/h5-7,9-11,19H,8,12-14H2,1-4H3/b15-9+
Standard InChI Key: ICRHSCYTRCKLAF-OQLLNIDSSA-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: 354.38 | Molecular Weight (Monoisotopic): 354.1596 | AlogP: 4.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: 0.72 |
| 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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