ID: ALA5178774
Chembl Id: CHEMBL5178774
PubChem CID: 168272713
Max Phase: Preclinical
Molecular Formula: C14H17N5Na4O9P2
Molecular Weight: 465.30
Associated Items:
Canonical SMILES: O=C(CCP(=O)([O-])[O-])N1CC(OCCP(=O)([O-])[O-])[C@H](n2cnc3c(=O)[nH]cnc32)C1.[Na+].[Na+].[Na+].[Na+]
Standard InChI: InChI=1S/C14H21N5O9P2.4Na/c20-11(1-3-29(22,23)24)18-5-9(10(6-18)28-2-4-30(25,26)27)19-8-17-12-13(19)15-7-16-14(12)21;;;;/h7-10H,1-6H2,(H,15,16,21)(H2,22,23,24)(H2,25,26,27);;;;/q;4*+1/p-4/t9-,10?;;;;/m1..../s1
Standard InChI Key: NSPSCNUPDHXMTB-ZWRXAYIMSA-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: 465.30 | Molecular Weight (Monoisotopic): 465.0815 | AlogP: -1.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 208.17 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.49 | CX Basic pKa: 0.70 | CX LogP: -4.91 | CX LogD: -9.32 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: -0.09 |
| 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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