ID: ALA4172453
Chembl Id: CHEMBL4172453
PubChem CID: 9964551
Max Phase: Preclinical
Molecular Formula: C6H11Na2O4P
Molecular Weight: 180.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=C\CCP(=O)([O-])[O-])CO.[Na+].[Na+]
Standard InChI: InChI=1S/C6H13O4P.2Na/c1-6(5-7)3-2-4-11(8,9)10;;/h3,7H,2,4-5H2,1H3,(H2,8,9,10);;/q;2*+1/p-2/b6-3+;;
Standard InChI Key: IZIPLFATSZSGBL-RRHCXGJISA-L
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 180.14 | Molecular Weight (Monoisotopic): 180.0551 | AlogP: 0.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.81 | CX Basic pKa: ┄ | CX LogP: -0.82 | CX LogD: -3.18 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.43 | Np Likeness Score: 2.05 |
| 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] |
| 2. 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] |
| 3. Lentini NA, Hsiao CC, Crull GB, Wiemer AJ, Wiemer DF.. (2019) Synthesis and Bioactivity of the Alanyl Phosphonamidate Stereoisomers Derived from a Butyrophilin Ligand., 10 (9): [PMID:31531198] [10.1021/acsmedchemlett.9b00153] |
| 4. Lentini NA,Schroeder CM,Harmon NM,Huang X,Schladetsch MA,Foust BJ,Poe MM,Hsiao CC,Wiemer AJ,Wiemer DF. (2021) Synthesis and Metabolism of BTN3A1 Ligands: Studies on Modifications of the Allylic Alcohol., 12 (1): [PMID:33488975] [10.1021/acsmedchemlett.0c00586] |
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