ID: ALA3577850
Chembl Id: CHEMBL3577850
PubChem CID: 16754666
Max Phase: Preclinical
Molecular Formula: C5H15NO7P2
Molecular Weight: 263.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COP(=O)(O)C(O)(CCCN)P(=O)(O)O
Standard InChI: InChI=1S/C5H15NO7P2/c1-13-15(11,12)5(7,3-2-4-6)14(8,9)10/h7H,2-4,6H2,1H3,(H,11,12)(H2,8,9,10)
Standard InChI Key: LVINKDOZGSXDKX-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: 263.12 | Molecular Weight (Monoisotopic): 263.0324 | AlogP: -0.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 150.31 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.76 | CX Basic pKa: 9.90 | CX LogP: -3.65 | CX LogD: -5.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.40 | Np Likeness Score: 0.73 |
| 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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