| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4561412
Max Phase: Preclinical
Molecular Formula: C10H13N8O5P
Molecular Weight: 356.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(ncn2C[C@@H](CO)n2cc(P(=O)(O)O)nn2)c(=O)[nH]1
Standard InChI: InChI=1S/C10H13N8O5P/c11-10-13-8-7(9(20)14-10)12-4-17(8)1-5(3-19)18-2-6(15-16-18)24(21,22)23/h2,4-5,19H,1,3H2,(H2,21,22,23)(H3,11,13,14,20)/t5-/m0/s1
Standard InChI Key: IGLCXHKMJKROMP-YFKPBYRVSA-N
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: 356.24 | Molecular Weight (Monoisotopic): 356.0747 | AlogP: -2.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 198.06 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.21 | CX Basic pKa: 0.32 | CX LogP: -3.67 | CX LogD: -6.67 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.30 | Np Likeness Score: -0.49 |
References
| 1. Cheviet T, Lefebvre-Tournier I, Wein S, Peyrottes S.. (2019) Plasmodium Purine Metabolism and Its Inhibition by Nucleoside and Nucleotide Analogues., 62 (18): [PMID:30964283] [10.1021/acs.jmedchem.9b00182] |
Source
Source(1):