| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3120780
Max Phase: Preclinical
Molecular Formula: C13H18N4O4
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)O
Standard InChI: InChI=1S/C13H18N4O4/c1-12(20)10(19)8(5-18)21-13(12,2)9-4-3-7-11(14)15-6-16-17(7)9/h3-4,6,8,10,18-20H,5H2,1-2H3,(H2,14,15,16)/t8-,10-,12-,13+/m1/s1
Standard InChI Key: INAHUDHRSBMNKJ-DXLKZPDWSA-N
Associated Targets(Human)
DNA-directed RNA polymerase, mitochondrial 57 Activities
Associated Targets(non-human)
Hepatitis C virus 23859 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: 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: 294.31 | Molecular Weight (Monoisotopic): 294.1328 | AlogP: -0.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 126.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: 0.76 | CX LogP: -1.08 | CX LogD: -1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: 0.50 |
References
| 1. Cho A, Zhang L, Xu J, Lee R, Butler T, Metobo S, Aktoudianakis V, Lew W, Ye H, Clarke M, Doerffler E, Byun D, Wang T, Babusis D, Carey AC, German P, Sauer D, Zhong W, Rossi S, Fenaux M, McHutchison JG, Perry J, Feng J, Ray AS, Kim CU.. (2014) Discovery of the first C-nucleoside HCV polymerase inhibitor (GS-6620) with demonstrated antiviral response in HCV infected patients., 57 (5): [PMID:23547794] [10.1021/jm400201a] |
Source
Source(1):