| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2420077
Max Phase: Preclinical
Molecular Formula: C9H12FN4O5P
Molecular Weight: 306.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c1ncn2C[C@@H](CF)OCP(=O)(O)O
Standard InChI: InChI=1S/C9H12FN4O5P/c10-1-6(19-5-20(16,17)18)2-14-4-13-7-8(14)11-3-12-9(7)15/h3-4,6H,1-2,5H2,(H,11,12,15)(H2,16,17,18)/t6-/m1/s1
Standard InChI Key: ZCJFRBFSDFAQOI-ZCFIWIBFSA-N
Associated Targets(Human)
Hypoxanthine-guanine phosphoribosyltransferase 369 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 306.19 | Molecular Weight (Monoisotopic): 306.0529 | AlogP: -0.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 130.33 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.41 | CX Basic pKa: 0.49 | CX LogP: -2.28 | CX LogD: -4.44 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.39 |
References
| 1. Baszczyňski O, Hocková D, Janeba Z, Holý A, Jansa P, Dračínský M, Keough DT, Guddat LW.. (2013) The effect of novel [3-fluoro-(2-phosphonoethoxy)propyl]purines on the inhibition of Plasmodium falciparum, Plasmodium vivax and human hypoxanthine-guanine-(xanthine) phosphoribosyltransferases., 67 [PMID:23850568] [10.1016/j.ejmech.2013.06.032] |
Source
Source(1):