ID: ALA5198761
Chembl Id: CHEMBL5198761
PubChem CID: 168286410
Max Phase: Preclinical
Molecular Formula: C11H15N5Na4O9P2
Molecular Weight: 427.25
Associated Items:
Canonical SMILES: Nc1nc2c(ncn2CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C11H19N5O9P2.4Na/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23;;;;/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17);;;;/q;4*+1/p-4
Standard InChI Key: YHKWTOWBXBIBBT-UHFFFAOYSA-J
| 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: 427.25 | Molecular Weight (Monoisotopic): 427.0658 | AlogP: -1.38 | #Rotatable Bonds: 10 |
| Polar Surface Area: 223.11 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.05 | CX Basic pKa: 0.35 | CX LogP: -3.95 | CX LogD: -8.40 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.24 | Np Likeness Score: -0.05 |
| 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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