ID: ALA26136
Chembl Id: CHEMBL26136
PubChem CID: 44276690
Max Phase: Preclinical
Molecular Formula: C8H10N3Na2O6P
Molecular Weight: 277.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccn(OC(/C=C/P(=O)([O-])[O-])CO)c(=O)n1.[Na+].[Na+]
Standard InChI: InChI=1S/C8H12N3O6P.2Na/c9-7-1-3-11(8(13)10-7)17-6(5-12)2-4-18(14,15)16;;/h1-4,6,12H,5H2,(H2,9,10,13)(H2,14,15,16);;/q;2*+1/p-2/b4-2+;;
Standard InChI Key: OLOAHEBUMYOTDJ-IKXJGISXSA-L
| 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: 277.17 | Molecular Weight (Monoisotopic): 277.0464 | AlogP: -1.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 147.90 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.53 | CX Basic pKa: ┄ | CX LogP: -1.89 | CX LogD: -4.21 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: 0.81 |
| 1. Harnden MR, Parkin A, Parratt MJ, Perkins RM.. (1993) Novel acyclonucleotides: synthesis and antiviral activity of alkenylphosphonic acid derivatives of purines and a pyrimidine., 36 (10): [PMID:8496903] [10.1021/jm00062a006] |
Source(1):
