ID: ALA1161210
Chembl Id: CHEMBL1161210
PubChem CID: 10687001
Max Phase: Preclinical
Molecular Formula: C5H8F4O7P2
Molecular Weight: 318.05
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCC(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
Standard InChI: InChI=1S/C5H8F4O7P2/c6-4(7,17(11,12)13)2-1-3(10)5(8,9)18(14,15)16/h1-2H2,(H2,11,12,13)(H2,14,15,16)
Standard InChI Key: SLMGDRCLTBPHDM-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: 318.05 | Molecular Weight (Monoisotopic): 317.9681 | AlogP: 0.88 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.20 | CX Basic pKa: ┄ | CX LogP: -0.63 | CX LogD: -6.13 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.42 | Np Likeness Score: 0.20 |
| 1. Jakeman DL, Ivory AJ, Williamson MP, Blackburn GM.. (1998) Highly potent bisphosphonate ligands for phosphoglycerate kinase., 41 (23): [PMID:9804684] [10.1021/jm970839y] |
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