ID: ALA4168658
Chembl Id: CHEMBL4168658
PubChem CID: 145954828
Max Phase: Preclinical
Molecular Formula: C17H21O4P
Molecular Weight: 320.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COP(=O)(CC/C=C(\C)CO)Oc1cccc2ccccc12
Standard InChI: InChI=1S/C17H21O4P/c1-14(13-18)7-6-12-22(19,20-2)21-17-11-5-9-15-8-3-4-10-16(15)17/h3-5,7-11,18H,6,12-13H2,1-2H3/b14-7+
Standard InChI Key: OJLYRQMBONIQIR-VGOFMYFVSA-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: 320.33 | Molecular Weight (Monoisotopic): 320.1177 | AlogP: 4.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: 0.71 |
| 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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