ID: ALA3577843
Chembl Id: CHEMBL3577843
PubChem CID: 22242264
Max Phase: Preclinical
Molecular Formula: C4H12O7P2
Molecular Weight: 234.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COP(=O)(OC)C(C)(O)P(=O)(O)O
Standard InChI: InChI=1S/C4H12O7P2/c1-4(5,12(6,7)8)13(9,10-2)11-3/h5H,1-3H3,(H2,6,7,8)
Standard InChI Key: JJQBGFUZRWYZGF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 234.08 | Molecular Weight (Monoisotopic): 234.0058 | AlogP: 0.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.29 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.00 | CX Basic pKa: ┄ | CX LogP: -1.18 | CX LogD: -3.70 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.60 | Np Likeness Score: 0.33 |
| 1. Puljula E, Turhanen P, Vepsäläinen J, Monteil M, Lecouvey M, Weisell J.. (2015) Structural requirements for bisphosphonate binding on hydroxyapatite: NMR study of bisphosphonate partial esters., 6 (4): [PMID:25893039] [10.1021/ml5004603] |
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