ID: ALA3577845
Chembl Id: CHEMBL3577845
PubChem CID: 11208401
Max Phase: Preclinical
Molecular Formula: C5H14O7P2
Molecular Weight: 248.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COP(=O)(O)C(C)(O)P(=O)(OC)OC
Standard InChI: InChI=1S/C5H14O7P2/c1-5(6,13(7,8)10-2)14(9,11-3)12-4/h6H,1-4H3,(H,7,8)
Standard InChI Key: XEXHBXHVYROGJB-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: 248.11 | Molecular Weight (Monoisotopic): 248.0215 | AlogP: 0.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.29 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.14 | CX Basic pKa: ┄ | CX LogP: -0.63 | CX LogD: -2.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.70 | Np Likeness Score: 0.45 |
| 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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