ID: ALA3577846
Chembl Id: CHEMBL3577846
PubChem CID: 23415554
Max Phase: Preclinical
Molecular Formula: C2H8O6P2
Molecular Weight: 190.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COP(=O)(O)CP(=O)(O)O
Standard InChI: InChI=1S/C2H8O6P2/c1-8-10(6,7)2-9(3,4)5/h2H2,1H3,(H,6,7)(H2,3,4,5)
Standard InChI Key: IHDINDQBBKKDRV-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: 190.03 | Molecular Weight (Monoisotopic): 189.9796 | AlogP: -0.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.34 | CX Basic pKa: ┄ | CX LogP: -1.81 | CX LogD: -6.48 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.54 | Np Likeness Score: 0.39 |
| 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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