ID: ALA90381
Chembl Id: CHEMBL90381
Cas Number: 72304-89-3
PubChem CID: 512113
Max Phase: Preclinical
Molecular Formula: C13H21O5P
Molecular Weight: 288.28
Molecule Type: Small molecule
Associated Items:
Synonyms: Methyl (1-Adamantyloxy)(Methoxy)Phosphinecarboxylate Oxide | 72304-89-3|CHEMBL90381|Phosphinecarboxylic acid, methoxy(tricyclo(3.3.1.1(3,7))dec-1-yloxy)-, methyl ester, oxide|methyl (1-adamantyloxy)(methoxy)phosphinecarboxylate oxide|methyl [1-adamantyloxy(methoxy)phosphoryl]formate|SCHEMBL10885915|DTXSID70993091|BDBM50027547|Methyl [(adamantan-1-yl)oxy](methoxy)oxo-lambda~5~-phosphanecarboxylate|Phosphinecarboxylic acid, methoxy(tricyclo[3.3.1.1~3,7~]dec-1-yloxy)-, methyl ester, oxide
Canonical SMILES: COC(=O)P(=O)(OC)OC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C13H21O5P/c1-16-12(14)19(15,17-2)18-13-6-9-3-10(7-13)5-11(4-9)8-13/h9-11H,3-8H2,1-2H3
Standard InChI Key: YYWJIOYRAZIVMY-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: 288.28 | Molecular Weight (Monoisotopic): 288.1127 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| 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: 2.26 | CX LogD: 2.26 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.74 | Np Likeness Score: 0.14 |
| 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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