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ID: ALA26876
Max Phase: Preclinical
Molecular Formula: C9H12FN5O3
Molecular Weight: 257.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(F)c2ncn(COC(CO)CO)c2n1
Standard InChI: InChI=1S/C9H12FN5O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H2,11,13,14)
Standard InChI Key: RGJTWXUEUVUAMQ-UHFFFAOYSA-N
Associated Targets(Human)
HEL 299 144 Activities
Associated Targets(non-human)
Adenosine deaminase 739 Activities
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Human betaherpesvirus 5 5122 Activities
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Rattus norvegicus 775804 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: 257.23 | Molecular Weight (Monoisotopic): 257.0924 | AlogP: -1.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.01 | CX LogP: -0.94 | CX LogD: -0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: -0.17 |
References
| 1. Kim D, Kim H, Chae Y. (1994) Design and synthesis of 6-fluoropurine acyclonucleosides : potential prodrugs of acyclovir and ganciclovir, 4 (11): [10.1016/S0960-894X(01)80350-4] |
| 2. Kim DK, Chang K, Im GJ, Kim HT, Lee N, Kim KH.. (1999) Synthesis and evaluation of 2-amino-9-(1, 3-dihydroxy-2-propoxymethyl)- 6-fluoropurine mono- and diesters as potential prodrugs of ganciclovir., 42 (2): [PMID:9925738] [10.1021/jm980321+] |
| 3. Johnson BM, Shu YZ, Zhuo X, Meanwell NA.. (2020) Metabolic and Pharmaceutical Aspects of Fluorinated Compounds., 63 (12): [PMID:32182061] [10.1021/acs.jmedchem.9b01877] |
Source
Source(1):