ID: ALA1161206
Chembl Id: CHEMBL1161206
PubChem CID: 10446540
Max Phase: Preclinical
Molecular Formula: C4H9F2NO7P2
Molecular Weight: 283.06
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CP(=O)(O)O)NCC(F)(F)P(=O)(O)O
Standard InChI: InChI=1S/C4H9F2NO7P2/c5-4(6,16(12,13)14)2-7-3(8)1-15(9,10)11/h1-2H2,(H,7,8)(H2,9,10,11)(H2,12,13,14)
Standard InChI Key: MSSGAHWWXPVCDV-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: 283.06 | Molecular Weight (Monoisotopic): 282.9822 | AlogP: -0.95 | #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: 0.52 | CX Basic pKa: ┄ | CX LogP: -2.76 | CX LogD: -7.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.41 | Np Likeness Score: -0.38 |
| 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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