ID: ALA314377
Chembl Id: CHEMBL314377
Cas Number: 72305-95-4
PubChem CID: 512114
Max Phase: Preclinical
Molecular Formula: C12H17O6P
Molecular Weight: 288.24
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-Methoxyphenyl Diethoxyphosphinecarboxylate Oxide | 72305-95-4|Phosphinecarboxylic acid, diethoxy-, 4-methoxyphenyl ester, oxide|CHEMBL314377|4-methoxyphenyl diethoxyphosphinecarboxylate oxide|(4-methoxyphenyl) diethoxyphosphorylformate|diethyl 4-methoxyphenoxycarbonylphosphonate|SCHEMBL10886984|DTXSID40222648|JXVODAWCJBNFSH-UHFFFAOYSA-N|BDBM50027576
Canonical SMILES: CCOP(=O)(OCC)C(=O)Oc1ccc(OC)cc1
Standard InChI: InChI=1S/C12H17O6P/c1-4-16-19(14,17-5-2)12(13)18-11-8-6-10(15-3)7-9-11/h6-9H,4-5H2,1-3H3
Standard InChI Key: JXVODAWCJBNFSH-UHFFFAOYSA-N
| 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: 288.24 | Molecular Weight (Monoisotopic): 288.0763 | AlogP: 3.46 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -0.20 |
| 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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