ID: ALA149333
Chembl Id: CHEMBL149333
PubChem CID: 10610784
Max Phase: Preclinical
Molecular Formula: C7H10O6P2
Molecular Weight: 252.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)Cc1cccc(P(=O)(O)O)c1
Standard InChI: InChI=1S/C7H10O6P2/c8-14(9,10)5-6-2-1-3-7(4-6)15(11,12)13/h1-4H,5H2,(H2,8,9,10)(H2,11,12,13)
Standard InChI Key: KDUBKIULPYITOY-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: 252.10 | Molecular Weight (Monoisotopic): 251.9953 | AlogP: 0.17 | #Rotatable Bonds: 3 |
| 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: 1.47 | CX Basic pKa: ┄ | CX LogP: -1.21 | CX LogD: -6.23 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.57 | Np Likeness Score: -0.01 |
| 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):
