| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5201195
Max Phase: Preclinical
Molecular Formula: C26H57FN5O13P3
Molecular Weight: 708.59
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1F.N.N.N
Standard InChI: InChI=1S/C26H48FN2O13P3.3H3N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-38-43(32,33)41-45(36,37)42-44(34,35)39-20-23-22(27)18-24(40-23)29-19-21(2)25(30)28-26(29)31;;;/h19,22-24H,3-18,20H2,1-2H3,(H,32,33)(H,34,35)(H,36,37)(H,28,30,31);3*1H3/t22-,23+,24+;;;/m0.../s1
Standard InChI Key: NVFORCKKNRDAHC-NPUONNHISA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
POLB Tchem DNA polymerase beta (23632 Activities)
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POLA1 Tclin DNA polymerase alpha subunit (225 Activities)
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Associated Targets(non-human)
Human immunodeficiency virus 1 (70413 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Human immunodeficiency virus 2 (5592 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 708.59 | Molecular Weight (Monoisotopic): 708.2353 | AlogP: 6.32 | #Rotatable Bonds: 24 |
| Polar Surface Area: 212.91 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: | CX LogP: 5.84 | CX LogD: -1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.07 | Np Likeness Score: 0.55 |
References
| 1. Weising S, Weber S, Schols D, Meier C.. (2022) Triphosphate Prodrugs of the Anti-HIV-Active Compound 3'-Deoxy-3'-fluorothymidine (FLT)., 65 (18.0): [PMID:36099330] [10.1021/acs.jmedchem.2c00665] |
Source
Source(1):