5-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-methylpent-4-yn-2-ol
AlkaPlorer ID: AK000134
Synonym: None
IUPAC Name: 5-[2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol
Structure
SMILES: CC1=CN=C(C(=C1OC)C)CN2C=C(C3=C2N=C(N=C3Cl)N)C#CCC(C)(C)O
InChI: InChI=1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
InChIKey: VOASEWXFCTZRDF-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 413.9090000000002
TPSA？: 99.08
MolLogP？: 3.2481400000000016
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Caco-2 | Papp | 34.7 | ucm/s | 10.1021/jm300810x |
| Homo sapiens | Caco-2 | Ratio | 1.1 | None | 10.1021/jm300810x |
| Homo sapiens | Endoplasmin | Ki | 61.0 | nM | 10.1021/jm300810x |
| Homo sapiens | Heat shock protein 75 kDa, mitochondrial | Ki | 255.0 | nM | 10.1021/jm300810x |
| Homo sapiens | Heat shock protein HSP90 | Inhibition | nan | % | 10.1021/jm300810x |
| Homo sapiens | Heat shock protein HSP 90-alpha | EC50 | 14.0 | nM | 10.1021/jm300810x |
| Homo sapiens | Heat shock protein HSP 90-alpha | IC50 | 1.1 | nM | 10.1021/jm300810x |
| Homo sapiens | Heat shock protein HSP 90-alpha | Ki | 0.2 | nM | 10.1021/jm300810x |
| Homo sapiens | Heat shock protein HSP 90-alpha | Ratio EC50 | 3.0 | None | 10.1021/jm300810x |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -25.08 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 0.42 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Liver microsomes | CL | 119.0 | mL.min-1.kg-1 | 10.1021/jm300810x |
| Homo sapiens | NCI-N87 | Activity | nan | None | 10.1021/jm300810x |
| Homo sapiens | NCI-N87 | Drug uptake | nan | None | 10.1021/jm300810x |
| Homo sapiens | NCI-N87 | Ratio | 20.0 | None | 10.1021/jm300810x |
| Homo sapiens | NCI-N87 | TGI | nan | None | 10.1021/jm300810x |
| Homo sapiens | Plasma | Fu | 0.033 | None | 10.1021/jm300810x |
| Mus musculus | Brain | AUC | 4713.0 | ng.hr.mL-1 | 10.1021/jm300810x |
| Mus musculus | Brain | Cmax | 3493.51 | nM | 10.1021/jm300810x |
| Mus musculus | Brain | Drug uptake | nan | None | 10.1021/jm300810x |
| Mus musculus | Brain | T1/2 | 2.1 | hr | 10.1021/jm300810x |
| Mus musculus | Brain | Tmax | 0.5 | hr | 10.1021/jm300810x |
| Mus musculus | Liver | CL | 727.0 | mL.min-1.kg-1 | 10.1021/jm300810x |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/jm300810x |
| Mus musculus | Mus musculus | AUC | 4419.0 | ng.hr.mL-1 | 10.1021/jm300810x |
| Mus musculus | Mus musculus | AUC/dose | 177.0 | ng.hr/ml/mg/kg | 10.1021/jm300810x |
| Mus musculus | Mus musculus | Cmax | 3759.27 | nM | 10.1021/jm300810x |
| Mus musculus | Mus musculus | Inhibition | nan | % | 10.1021/jm300810x |
| Mus musculus | Mus musculus | MTD | 10.0 | mg kg-1 | 10.1021/jm300810x |
| Mus musculus | Mus musculus | MTD | 30.0 | mg kg-1 | 10.1021/jm300810x |
| Mus musculus | Mus musculus | T1/2 | 1.5 | hr | 10.1021/jm300810x |
| Mus musculus | Mus musculus | Tmax | 0.5 | hr | 10.1021/jm300810x |
| Mus musculus | Plasma | AUC | 2118.0 | ng.hr.mL-1 | 10.1021/jm300810x |
| Mus musculus | Plasma | Cmax | 2017.35 | nM | 10.1021/jm300810x |
| Mus musculus | Plasma | Fu | 0.034 | None | 10.1021/jm300810x |
| Mus musculus | Plasma | T1/2 | 1.2 | hr | 10.1021/jm300810x |
| Mus musculus | Plasma | Tmax | 0.083 | hr | 10.1021/jm300810x |
| Mus musculus | Serum | Drug uptake | nan | None | 10.1021/jm300810x |
| Mus musculus | Spleen | AUC | 8159.0 | ng.hr.mL-1 | 10.1021/jm300810x |
| Mus musculus | Spleen | Cmax | 4558.96 | nM | 10.1021/jm300810x |
| Mus musculus | Spleen | Drug uptake | nan | None | 10.1021/jm300810x |
| Mus musculus | Spleen | Ratio AUC | 3.9 | None | 10.1021/jm300810x |
| Mus musculus | Spleen | T1/2 | 2.0 | hr | 10.1021/jm300810x |
| Rattus norvegicus | Liver microsomes | CL | 276.0 | mL.min-1.kg-1 | 10.1021/jm300810x |
| Rattus norvegicus | Plasma | Fu | 0.058 | None | 10.1021/jm300810x |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 34.57 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 0.66 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 94.98 | % | 10.21203/rs.3.rs-23951/v1 |
| None | ADMET | AUC | 5186.0 | ng.hr.mL-1 | 10.1021/jm300810x |
| None | ADMET | Cmax | 5179.87 | nM | 10.1021/jm300810x |
| None | ADMET | Ratio AUC | 2.2 | None | 10.1021/jm300810x |
| None | ADMET | Ratio AUC | 2.4 | None | 10.1021/jm300810x |
| None | ADMET | T1/2 | 1.6 | hr | 10.1021/jm300810x |
| None | ADMET | Tmax | 1.0 | hr | 10.1021/jm300810x |
| None | NON-PROTEIN TARGET | TGI | nan | None | 10.1021/jm300810x |