| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2420071
Max Phase: Preclinical
Molecular Formula: C10H15FN5O5P
Molecular Weight: 335.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(ncn2C[C@H](CF)OCCP(=O)(O)O)c(=O)[nH]1
Standard InChI: InChI=1S/C10H15FN5O5P/c11-3-6(21-1-2-22(18,19)20)4-16-5-13-7-8(16)14-10(12)15-9(7)17/h5-6H,1-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-/m0/s1
Standard InChI Key: VRQBJPYUSNGTIA-LURJTMIESA-N
Associated Targets(Human)
Hypoxanthine-guanine phosphoribosyltransferase 369 Activities
Associated Targets(non-human)
Human immunodeficiency virus 3636 Activities
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Hepatitis C virus 23859 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 335.23 | Molecular Weight (Monoisotopic): 335.0795 | AlogP: -0.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 156.35 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.79 | CX Basic pKa: 0.43 | CX LogP: -2.59 | CX LogD: -4.79 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -0.10 |
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):