ID: ALA85343
Chembl Id: CHEMBL85343
PubChem CID: 10663398
Max Phase: Preclinical
Molecular Formula: C4H7F4NO7P2
Molecular Weight: 319.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCC(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
Standard InChI: InChI=1S/C4H7F4NO7P2/c5-3(6,17(11,12)13)1-9-2(10)4(7,8)18(14,15)16/h1H2,(H,9,10)(H2,11,12,13)(H2,14,15,16)
Standard InChI Key: SMLKEXYPMGCAGS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 319.04 | Molecular Weight (Monoisotopic): 318.9634 | AlogP: -0.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 144.16 | Molecular Species: ACID | HBA: 3 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 0.18 | CX Basic pKa: ┄ | CX LogP: -1.83 | CX LogD: -7.39 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.34 | Np Likeness Score: -0.23 |
| 1. Blackburn G, Jakeman D, Ivory A, Williamson M. (1994) Synthesis of phosphonate analogues of 1,3-bisphosphoglyceric acid and their binding to yeast phosphoglycerate kinase, 4 (21): [10.1016/S0960-894X(01)80286-9] |
| 2. 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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