ID: ALA5185264
Chembl Id: CHEMBL5185264
PubChem CID: 168281757
Max Phase: Preclinical
Molecular Formula: C10H13N4Na2O6P
Molecular Weight: 318.23
Associated Items:
Canonical SMILES: O=c1[nH]cnc2c1ncn2CCCC(O)C(O)P(=O)([O-])[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C10H15N4O6P.2Na/c15-6(10(17)21(18,19)20)2-1-3-14-5-13-7-8(14)11-4-12-9(7)16;;/h4-6,10,15,17H,1-3H2,(H,11,12,16)(H2,18,19,20);;/q;2*+1/p-2
Standard InChI Key: NTNAUPPCXXXPSG-UHFFFAOYSA-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: | 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: 318.23 | Molecular Weight (Monoisotopic): 318.0729 | AlogP: -1.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 161.56 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.34 | CX Basic pKa: 0.52 | CX LogP: -3.16 | CX LogD: -5.28 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.41 | Np Likeness Score: -0.28 |
| 1. Klejch T, Keough DT, King G, Doleželová E, Česnek M, Buděšínský M, Zíková A, Janeba Z, Guddat LW, Hocková D.. (2022) Stereo-Defined Acyclic Nucleoside Phosphonates are Selective and Potent Inhibitors of Parasite 6-Oxopurine Phosphoribosyltransferases., 65 (5.0): [PMID:35175749] [10.1021/acs.jmedchem.1c01881] |
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