ID: ALA90095
Chembl Id: CHEMBL90095
PubChem CID: 23679406
Max Phase: Preclinical
Molecular Formula: C6H12NaO5P
Molecular Weight: 196.14
Molecule Type: Small molecule
Associated Items:
Synonyms: Sodium Butyl Methoxycarbonylphosphonate | CHEMBL90095|sodium butyl methoxycarbonylphosphonate|SCHEMBL10893679
Canonical SMILES: CCCCOP(=O)([O-])C(=O)OC.[Na+]
Standard InChI: InChI=1S/C6H13O5P.Na/c1-3-4-5-11-12(8,9)6(7)10-2;/h3-5H2,1-2H3,(H,8,9);/q;+1/p-1
Standard InChI Key: MSFWPPJYESXYPI-UHFFFAOYSA-M
| 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 |
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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: 196.14 | Molecular Weight (Monoisotopic): 196.0501 | AlogP: 1.75 | #Rotatable Bonds: 5 |
| 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: 0.02 | CX Basic pKa: ┄ | CX LogP: 1.06 | CX LogD: -1.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.54 | Np Likeness Score: 0.33 |
| 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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