| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4216254
Max Phase: Preclinical
Molecular Formula: C19H24NO5P
Molecular Weight: 377.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1cccc2ccccc12
Standard InChI: InChI=1S/C19H24NO5P/c1-15(14-21)7-6-12-26(23,20-13-19(22)24-2)25-18-11-5-9-16-8-3-4-10-17(16)18/h3-5,7-11,21H,6,12-14H2,1-2H3,(H,20,23)/b15-7+
Standard InChI Key: RYDVADCXLXGVTP-VIZOYTHASA-N
Associated Targets(Human)
Butyrophilin subfamily 3 member A1 291 Activities
K562 73714 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 377.38 | Molecular Weight (Monoisotopic): 377.1392 | AlogP: 3.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 84.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.72 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 0.61 |
References
| 1. Lentini NA, Foust BJ, Hsiao CC, Wiemer AJ, Wiemer DF.. (2018) Phosphonamidate Prodrugs of a Butyrophilin Ligand Display Plasma Stability and Potent Vγ9 Vδ2 T Cell Stimulation., 61 (19): [PMID:30199251] [10.1021/acs.jmedchem.8b00655] |
Source
Source(1):