ID: ALA3577841
Chembl Id: CHEMBL3577841
PubChem CID: 87907083
Max Phase: Preclinical
Molecular Formula: C8H12O7P2
Molecular Weight: 282.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(O)(P(=O)(O)O)P(=O)(O)Oc1ccccc1
Standard InChI: InChI=1S/C8H12O7P2/c1-8(9,16(10,11)12)17(13,14)15-7-5-3-2-4-6-7/h2-6,9H,1H3,(H,13,14)(H2,10,11,12)
Standard InChI Key: DDRHPCPSQIUYLE-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: 282.12 | Molecular Weight (Monoisotopic): 282.0058 | AlogP: 1.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.29 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.71 | CX Basic pKa: ┄ | CX LogP: -0.08 | CX LogD: -4.85 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.61 | Np Likeness Score: 0.19 |
| 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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