ID: ALA327318
Chembl Id: CHEMBL327318
PubChem CID: 23679409
Max Phase: Preclinical
Molecular Formula: C10H12NaO5P
Molecular Weight: 244.18
Molecule Type: Small molecule
Associated Items:
Synonyms: Sodium 2,6-Dimethylphenyl Methoxycarbonylphosphonate | CHEMBL327318|sodium 2,6-dimethylphenyl methoxycarbonylphosphonate|SCHEMBL10889196
Canonical SMILES: COC(=O)P(=O)([O-])Oc1c(C)cccc1C.[Na+]
Standard InChI: InChI=1S/C10H13O5P.Na/c1-7-5-4-6-8(2)9(7)15-16(12,13)10(11)14-3;/h4-6H,1-3H3,(H,12,13);/q;+1/p-1
Standard InChI Key: KXJCACHZFUMBAB-UHFFFAOYSA-M
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 244.18 | Molecular Weight (Monoisotopic): 244.0501 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -0.49 | CX Basic pKa: ┄ | CX LogP: 2.45 | CX LogD: 0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.04 |
| 1. Norén JO, Helgstrand E, Johansson NG, Misiorny A, Stening G.. (1983) Synthesis of esters of phosphonoformic acid and their antiherpes activity., 26 (2): [PMID:6298425] [10.1021/jm00356a028] |
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