Acefylline
AlkaPlorer ID: AK002024
Synonym: None
IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
Structure
SMILES: CN1C(=O)C2=C(N=CN2CC(=O)O)N(C)C1=O
InChI: InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
InChIKey: HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pogostemon cablin | Pogostemon | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 238.203
TPSA？: 99.12
MolLogP？: -1.4816999999999998
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Adenosine A2b receptor | Ki | 27600.0 | nM | 10.1021/jm0104318 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -7.47 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -3.53 | % | 10.6019/CHEMBL4808148 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 12.99 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Hit score | 0.1779 | None | 10.1101/2020.04.21.054387 |
| 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 | 0.02 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 20.97 | % | 10.21203/rs.3.rs-23951/v1 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition index | -0.00104 | None | 10.1101/2020.04.03.023846 |
| None | NON-PROTEIN TARGET | Anticonvulsant activity | nan | None | 10.1016/s0960-894x(03)00535-3 |
| None | Unchecked | Ac50 | 39.81 | uM | None |
| None | Unchecked | AC50 | 39810.7 | nM | None |
| None | Unchecked | Activity | 1.4 | % | 10.1021/jm980469t |