ID: ALA30128
Chembl Id: CHEMBL30128
PubChem CID: 6474315
Max Phase: Preclinical
Molecular Formula: C9H12N5O5P
Molecular Weight: 301.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2OC(/C=C/P(=O)(O)O)CO
Standard InChI: InChI=1S/C9H12N5O5P/c10-8-7-9(12-4-11-8)14(5-13-7)19-6(3-15)1-2-20(16,17)18/h1-2,4-6,15H,3H2,(H2,10,11,12)(H2,16,17,18)/b2-1+
Standard InChI Key: IDOLXIZHUZCUIL-OWOJBTEDSA-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: 301.20 | Molecular Weight (Monoisotopic): 301.0576 | AlogP: -1.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 156.61 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.54 | CX Basic pKa: 1.52 | CX LogP: -2.30 | CX LogD: -4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: 0.49 |
| 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] |
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