ID: ALA357982
Chembl Id: CHEMBL357982
PubChem CID: 10804068
Max Phase: Preclinical
Molecular Formula: C7H11NO8P2
Molecular Weight: 299.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)C(O)c1cccc(C(O)P(=O)(O)O)n1
Standard InChI: InChI=1S/C7H11NO8P2/c9-6(17(11,12)13)4-2-1-3-5(8-4)7(10)18(14,15)16/h1-3,6-7,9-10H,(H2,11,12,13)(H2,14,15,16)
Standard InChI Key: OZMKTKHDSSBNMW-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: 299.11 | Molecular Weight (Monoisotopic): 298.9960 | AlogP: -0.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 168.41 | Molecular Species: ACID | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.82 | CX Basic pKa: 3.40 | CX LogP: -4.59 | CX LogD: -7.22 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.40 | Np Likeness Score: -0.02 |
| 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):
