ID: ALA148654
Chembl Id: CHEMBL148654
PubChem CID: 10590153
Max Phase: Preclinical
Molecular Formula: C8H12O8P2
Molecular Weight: 298.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)C(O)c1ccc(C(O)P(=O)(O)O)cc1
Standard InChI: InChI=1S/C8H12O8P2/c9-7(17(11,12)13)5-1-2-6(4-3-5)8(10)18(14,15)16/h1-4,7-10H,(H2,11,12,13)(H2,14,15,16)
Standard InChI Key: UNLBCEYNZBFTNI-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: 298.12 | Molecular Weight (Monoisotopic): 298.0007 | AlogP: 0.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 155.52 | Molecular Species: ACID | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.92 | CX Basic pKa: ┄ | CX LogP: -1.61 | CX LogD: -6.52 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.42 | Np Likeness Score: 0.33 |
| 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):
