| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4642990
Max Phase: Preclinical
Molecular Formula: C8H13FN3O5P
Molecular Weight: 281.18
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ccnc(OC[C@H](CF)OCP(=O)(O)O)n1
Standard InChI: InChI=1S/C8H13FN3O5P/c9-3-6(17-5-18(13,14)15)4-16-8-11-2-1-7(10)12-8/h1-2,6H,3-5H2,(H2,10,11,12)(H2,13,14,15)/t6-/m0/s1
Standard InChI Key: OPVQRUQRDNDKCZ-LURJTMIESA-N
Associated Targets(Human)
HEL 6614 Activities
Associated Targets(non-human)
Cytomegalovirus 1023 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Human alphaherpesvirus 3 4092 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 281.18 | Molecular Weight (Monoisotopic): 281.0577 | AlogP: -0.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.79 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.35 | CX Basic pKa: 5.84 | CX LogP: -3.18 | CX LogD: -3.13 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.59 | Np Likeness Score: -0.13 |
References
| 1. Luo M, Groaz E, Snoeck R, Andrei G, Herdewijn P.. (2020) Amidate Prodrugs of O-2-Alkylated Pyrimidine Acyclic Nucleosides Display Potent Anti-Herpesvirus Activity., 11 (7): [PMID:32676147] [10.1021/acsmedchemlett.0c00090] |
Source
Source(1):