None
AlkaPlorer ID: AK323048
Synonym: None
IUPAC Name: 2-(1-adamantyl)-N-[2-[2-(2-hydroxyethylamino)ethylamino]quinolin-5-yl]acetamide
Structure
SMILES: OCCNCCN=C1C=CC2=C(C=CC=C2N=C(O)CC23CC4CC(CC(C4)C2)C3)N1
InChI: InChI=1S/C25H34N4O2/c30-9-8-26-6-7-27-23-5-4-20-21(28-23)2-1-3-22(20)29-24(31)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h1-5,17-19,26,30H,6-16H2,(H,27,28)(H,29,31)
InChIKey: FQMZXMVHHKXGTM-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 422.5730000000003
TPSA？: 93.0
MolLogP？: 3.8450000000000033
Number of H-Donors: 4
Number of H-Acceptors: 4
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone deacetylase 6 | Inhibition | -53.0 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 6.29 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | P2X purinoceptor 4 | IC50 | nan | None | 10.1021/acs.jnatprod.9b00410 |
| Homo sapiens | P2X purinoceptor 7 | IC50 | 10.0 | nM | 10.1021/acs.jnatprod.9b00410 |
| Homo sapiens | P2X purinoceptor 7 | IC50 | 10.0 | nM | 10.1021/jm801528x |
| Homo sapiens | P2X purinoceptor 7 | IC50 | 92000.0 | nM | 10.1021/acs.jnatprod.9b00410 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 26.8 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 0.15 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 17.13 | % | 10.21203/rs.3.rs-23951/v1 |
| None | ADMET | PPB | 95.43 | % | 10.6019/CHEMBL3301361 |
| None | No relevant target | LogD7.4 | 1.79 | None | 10.6019/CHEMBL3301361 |