ID: ALA91591
Chembl Id: CHEMBL91591
Cas Number: 33472-04-7
PubChem CID: 512106
Max Phase: Preclinical
Molecular Formula: C10H13O5P
Molecular Weight: 244.18
Molecule Type: Small molecule
Associated Items:
Synonyms: Benzyl Dimethoxyphosphinecarboxylate Oxide | 33472-04-7|CHEMBL91591|Phosphinecarboxylic acid, dimethoxy-, phenylmethyl ester, oxide|benzyl dimethoxyphosphinecarboxylate oxide|benzyl dimethoxyphosphorylformate|SCHEMBL10885606|DTXSID30955099|XFKFJOZJWXBAPK-UHFFFAOYSA-N|Dimethyl benzyloxycarbonylphosphonate|BDBM50027532|Benzyl dimethoxy(oxo)-lambda~5~-phosphanecarboxylate
Canonical SMILES: COP(=O)(OC)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C10H13O5P/c1-13-16(12,14-2)10(11)15-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
Standard InChI Key: XFKFJOZJWXBAPK-UHFFFAOYSA-N
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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: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.83 | Molecular Species: ┄ | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.23 |
| 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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