ID: ALA1161207
Chembl Id: CHEMBL1161207
PubChem CID: 10635567
Max Phase: Preclinical
Molecular Formula: C5H12F2O6P2
Molecular Weight: 268.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)CCCCC(F)(F)P(=O)(O)O
Standard InChI: InChI=1S/C5H12F2O6P2/c6-5(7,15(11,12)13)3-1-2-4-14(8,9)10/h1-4H2,(H2,8,9,10)(H2,11,12,13)
Standard InChI Key: OHCZANAFGXTRRT-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: 268.09 | Molecular Weight (Monoisotopic): 268.0077 | AlogP: 1.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 2 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.55 | CX Basic pKa: ┄ | CX LogP: -0.95 | CX LogD: -6.01 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.42 | Np Likeness Score: 0.21 |
| 1. Jakeman DL, Ivory AJ, Williamson MP, Blackburn GM.. (1998) Highly potent bisphosphonate ligands for phosphoglycerate kinase., 41 (23): [PMID:9804684] [10.1021/jm970839y] |
Source(1):
