Paraxanthine
AlkaPlorer ID: AK001578
Synonym: None
IUPAC Name: 1,7-dimethyl-3H-purine-2,6-dione
Structure
SMILES: CN1C(O)=NC2=C(C1=O)N(C)C=N2
InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Apis cerana | Apis | Apidae | Hymenoptera | Insecta | Arthropoda | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 180.167
TPSA？: 72.94
MolLogP？: -0.6274000000000002
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | AC50 | 23319.0 | nM | None |
| Escherichia coli K-12 | Endonuclease 4 | Potency | 10000.0 | nM | None |
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 39810.7 | nM | None |
| Homo sapiens | Bloom syndrome protein | Potency | 631.0 | nM | None |
| Homo sapiens | Chromobox protein homolog 1 | Potency | 112201.8 | nM | None |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 3A4 | Potency | 39810.7 | nM | None |
| Homo sapiens | DNA-(apurinic or apyrimidinic site) lyase | Potency | 6309.6 | nM | None |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -1.52 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 18.8 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 22.4 | nM | None |
| Homo sapiens | Importin subunit beta-1/Snurportin-1 | Potency | 10000.0 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 3162.3 | nM | None |
| Homo sapiens | Peripheral myelin protein 22 | Potency | 84921.4 | nM | None |
| Homo sapiens | Prelamin-A/C | Potency | 4.5 | nM | None |
| Homo sapiens | Regulator of G-protein signaling 4 | Potency | 168.3 | nM | None |
| Homo sapiens | Solute carrier organic anion transporter family member 1B1 | Inhibition | 94.78 | % | 10.1124/mol.112.084152 |
| Homo sapiens | Solute carrier organic anion transporter family member 1B3 | Inhibition | 88.58 | % | 10.1124/mol.112.084152 |
| Homo sapiens | Thyroid stimulating hormone receptor | Potency | 39810.7 | nM | None |
| Rattus norvegicus | Adenosine A1 receptor | Ki | 21000.0 | nM | 10.1021/jm00074a015 |
| Rattus norvegicus | Adenosine A2 receptor | Ki | 32000.0 | nM | 10.1021/jm00074a015 |
| Rattus norvegicus | Inositol monophosphatase 1 | Potency | 31622.8 | nM | None |
| Rattus norvegicus | Thioredoxin reductase 1, cytoplasmic | Potency | 1258.9 | nM | None |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 0.7948 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 19952.62 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | IC50 | 20000.0 | nM | 10.6019/CHEMBL4651402 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 0.0 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 16.95 | % | 10.21203/rs.3.rs-23951/v1 |
| None | NON-PROTEIN TARGET | Potency | 12589.3 | nM | None |
| None | NON-PROTEIN TARGET | Potency | 15848.9 | nM | None |
| None | Unchecked | IC50 | 200000.0 | nM | 10.1016/j.bmcl.2009.11.017 |
| None | Unchecked | IC50 | 360000.0 | nM | 10.1016/j.bmcl.2009.11.017 |
| None | Unchecked | IC50 | 440000.0 | nM | 10.1016/j.bmcl.2009.11.017 |
| None | Unchecked | IC50 | 480000.0 | nM | 10.1016/j.bmcl.2009.11.017 |
| None | Unchecked | Inhibition | nan | % | 10.1038/nchembio873 |
| None | Unchecked | Potency | 44.7 | nM | None |
| None | Unchecked | Potency | 7079.5 | nM | None |
| None | Unchecked | Potency | 12589.3 | nM | None |