| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4845693
Max Phase: Preclinical
Molecular Formula: C12H17N6Na2O4P
Molecular Weight: 342.30
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(ncn2CC2CCCN(CP(=O)([O-])[O-])C2)c(=O)[nH]1.[Na+].[Na+]
Standard InChI: InChI=1S/C12H19N6O4P.2Na/c13-12-15-10-9(11(19)16-12)14-6-18(10)5-8-2-1-3-17(4-8)7-23(20,21)22;;/h6,8H,1-5,7H2,(H2,20,21,22)(H3,13,15,16,19);;/q;2*+1/p-2
Standard InChI Key: YEMQCBOUMDNVGP-UHFFFAOYSA-L
Associated Targets(Human)
Hypoxanthine-guanine phosphoribosyltransferase 369 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 342.30 | Molecular Weight (Monoisotopic): 342.1205 | AlogP: -0.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 150.36 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -0.81 | CX Basic pKa: 8.56 | CX LogP: -3.27 | CX LogD: -4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -0.44 |
References
| 1. Frydrych J, Keough DT, Chavchich M, Travis J, Dračínský M, Edstein MD, Guddat LW, Hocková D, Janeba Z.. (2021) Nucleotide analogues containing a pyrrolidine, piperidine or piperazine ring: Synthesis and evaluation of inhibition of plasmodial and human 6-oxopurine phosphoribosyltransferases and in vitro antimalarial activity., 219 [PMID:33887682] [10.1016/j.ejmech.2021.113416] |
Source
Source(1):