ID: ALA91569
Chembl Id: CHEMBL91569
PubChem CID: 13077929
Max Phase: Preclinical
Molecular Formula: C8H7Na2O6P
Molecular Weight: 232.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC(=O)P(=O)([O-])[O-])cc1.[Na+].[Na+]
Standard InChI: InChI=1S/C8H9O6P.2Na/c1-13-6-2-4-7(5-3-6)14-8(9)15(10,11)12;;/h2-5H,1H3,(H2,10,11,12);;/q;2*+1/p-2
Standard InChI Key: RZJCVIRWTUPMPT-UHFFFAOYSA-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 |
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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: 232.13 | Molecular Weight (Monoisotopic): 232.0137 | AlogP: 1.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.06 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.24 | CX Basic pKa: ┄ | CX LogP: 0.71 | CX LogD: -3.43 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.76 | Np Likeness Score: 0.05 |
| 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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