| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4641646
Max Phase: Preclinical
Molecular Formula: C11H17ClN5O13P3
Molecular Weight: 555.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@]1(Cl)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
Standard InChI: InChI=1S/C11H17ClN5O13P3/c1-11(12)6(18)4(2-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(11)17-3-14-5-7(17)15-10(13)16-8(5)19/h3-4,6,9,18H,2H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,6-,9-,11-/m1/s1
Standard InChI Key: XPLAYYNOVHWCNX-GITKWUPZSA-N
Associated Targets(Human)
DNA polymerase alpha subunit 225 Activities
DNA polymerase beta 23632 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Hepatitis C virus NS5B RNA-dependent RNA polymerase 3026 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 |
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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: 555.65 | Molecular Weight (Monoisotopic): 554.9724 | AlogP: -0.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 278.87 | Molecular Species: ACID | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 0.32 | CX LogP: -2.46 | CX LogD: -9.45 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.16 | Np Likeness Score: 1.10 |
References
| 1. Wang G, Dyatkina N, Prhavc M, Williams C, Serebryany V, Hu Y, Huang Y, Wu X, Chen T, Huang W, Rajwanshi VK, Deval J, Fung A, Jin Z, Stoycheva A, Shaw K, Gupta K, Tam Y, Jekle A, Smith DB, Beigelman L.. (2020) Synthesis and Anti-HCV Activity of Sugar-Modified Guanosine Analogues: Discovery of AL-611 as an HCV NS5B Polymerase Inhibitor for the Treatment of Chronic Hepatitis C., 63 (18): [PMID:32816483] [10.1021/acs.jmedchem.0c00935] |
Source
Source(1):