| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.003897 | 0 |
|
275.211 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C10H11F2N3O4/c11-10(12)6-9(3-16,4-18-6)19-7(10)15-2-1-5(13)14-8(15)17/h1-2,6-7,16H,3-4H2,(H2,13,14,17)/t6-,7-,9+/m1/s1 |
| InChI Key | DISPTAPDCAHRIJ-BHNWBGBOSA-N |
| SMILES | Nc1ccn([C@@H]2O[C@@]3(CO)CO[C@H]3C2(F)F)c(=O)n1 |
| Molecular Formula | C10H11F2N3O4 |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
|
Match
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| Calculated Properties | ||
|---|---|---|
| logP | -0.880 | Computed by RDKit |
| Heavy Atom Count | 19 | Computed by RDKit |
| Ring Count | 3 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 7 | Computed by RDKit |
| Hydrogen Bond Donor Count | 2 | Computed by RDKit |
| Rotatable Bond Count | 2 | Computed by RDKit |
| Topological Polar Surface Area | 99.600 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Hepatitis C virus | EC50 | > | 50000.0 | nM | Antiviral activity against HCV 1a infected in human HB-1 cells assessed as inhibition of viral RNA replication after 24 hrs | CHEMBL1208712 |
| ADMET | CC50 | > | 50000.0 | nM | Cytotoxicity against human HuH7 cells by MTS assay | CHEMBL1208712 |
| Deoxycytidine kinase | Kcat | = | 0.0599 | /s | Activity at human recombinant deoxycytidine kinase expressed in HepG2 cells | CHEMBL1208712 |
| Deoxycytidine kinase | Km | = | 27600.0 | nM | Activity at human recombinant deoxycytidine kinase expressed in HepG2 cells | CHEMBL1208712 |
| Deoxycytidine kinase | Kcat/Km | = | 2.2 | 10'-3/microM/s | Ratio of Kcat/Km for human recombinant deoxycytidine kinase | CHEMBL1208712 |
| UMP-CMP kinase | Activity | Activity at human recombinant UMP-CMP kinase | CHEMBL1208712 | |||