ID: ALA2114355
Chembl Id: CHEMBL2114355
PubChem CID: 6474313
Max Phase: Preclinical
Molecular Formula: C9H12N5O3P
Molecular Weight: 269.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2CC/C=C\P(=O)(O)O
Standard InChI: InChI=1S/C9H12N5O3P/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-18(15,16)17/h2,4-6H,1,3H2,(H2,10,11,12)(H2,15,16,17)/b4-2-
Standard InChI Key: YIHJPLDVLHSBFS-RQOWECAXSA-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: 269.20 | Molecular Weight (Monoisotopic): 269.0678 | AlogP: 0.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 127.15 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.40 | CX Basic pKa: 4.02 | CX LogP: -1.80 | CX LogD: -3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: 0.05 |
| 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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