| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4871215
Max Phase: Preclinical
Molecular Formula: C12H16N5Na2O4P
Molecular Weight: 327.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c1ncn2C[C@H]1CCCN1CCP(=O)([O-])[O-].[Na+].[Na+]
Standard InChI: InChI=1S/C12H18N5O4P.2Na/c18-12-10-11(13-7-14-12)17(8-15-10)6-9-2-1-3-16(9)4-5-22(19,20)21;;/h7-9H,1-6H2,(H,13,14,18)(H2,19,20,21);;/q;2*+1/p-2/t9-;;/m1../s1
Standard InChI Key: SHFFVYVZYZBKCV-KLQYNRQASA-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: 327.28 | Molecular Weight (Monoisotopic): 327.1096 | AlogP: -0.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 124.34 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.30 | CX Basic pKa: 9.86 | CX LogP: -3.56 | CX LogD: -3.71 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -0.60 |
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):