ID: ALA422133
Chembl Id: CHEMBL422133
PubChem CID: 10662085
Max Phase: Preclinical
Molecular Formula: C8H10F2O6P2
Molecular Weight: 302.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)Cc1cccc(C(F)(F)P(=O)(O)O)c1
Standard InChI: InChI=1S/C8H10F2O6P2/c9-8(10,18(14,15)16)7-3-1-2-6(4-7)5-17(11,12)13/h1-4H,5H2,(H2,11,12,13)(H2,14,15,16)
Standard InChI Key: RNOGMPSQXSQYIY-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: 302.11 | Molecular Weight (Monoisotopic): 301.9921 | AlogP: 1.59 | #Rotatable Bonds: 4 |
| 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: 0.47 | CX Basic pKa: ┄ | CX LogP: -0.12 | CX LogD: -5.25 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -0.41 |
| 1. Caplan NA, Pogson CI, Hayes DJ, Blackburn GM.. (1998) Novel bisphosphonate inhibitors of phosphoglycerate kinase., 8 (5): [PMID:9871609] [10.1016/s0960-894x(98)00059-6] |
Source(1):
