ID: ALA4172010
Chembl Id: CHEMBL4172010
PubChem CID: 145951788
Max Phase: Preclinical
Molecular Formula: C12H16NaO4P
Molecular Weight: 256.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=C\CCP(=O)([O-])Oc1ccccc1)CO.[Na+]
Standard InChI: InChI=1S/C12H17O4P.Na/c1-11(10-13)6-5-9-17(14,15)16-12-7-3-2-4-8-12;/h2-4,6-8,13H,5,9-10H2,1H3,(H,14,15);/q;+1/p-1/b11-6+;
Standard InChI Key: UITLMMUWAWVUJP-ICSBZGNSSA-M
| 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: 256.24 | Molecular Weight (Monoisotopic): 256.0864 | AlogP: 2.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.82 | CX Basic pKa: ┄ | CX LogP: 1.38 | CX LogD: -0.93 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: 1.20 |
| 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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