3-(Ethoxycarbonyl)-2-phenyl-4-(piperidinium-1-ylmethyl)-1-benzofuran-5-olate
AlkaPlorer ID: AK262280
Synonym: None
IUPAC Name: ethyl 5-hydroxy-2-phenyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
Structure
SMILES: CCOC(=O)C1=C(C2=CC=CC=C2)OC2=CC=C(O)C(CN3CCCCC3)=C12
InChI: InChI=1S/C23H25NO4/c1-2-27-23(26)21-20-17(15-24-13-7-4-8-14-24)18(25)11-12-19(20)28-22(21)16-9-5-3-6-10-16/h3,5-6,9-12,25H,2,4,7-8,13-15H2,1H3
InChIKey: XNBPZFDWJSQTIE-UHFFFAOYSA-N
Reference
Chemical diversity in the scleractinian coral Astroides calycularis
PubChem CID: 4978523
COCONUT: CNP0474527
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 379.4560000000003
TPSA？: 62.91
MolLogP？: 4.968000000000004
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 400.0 | nM | 10.1016/j.bmc.2023.117212 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC=<90 | 2.0 | ug ml-1 | 10.1016/j.ejmech.2021.113202 |
| Mycobacterium tuberculosis variant bovis BCG | Mycobacterium tuberculosis variant bovis BCG | MIC90 | 1400.0 | nM | 10.6019/CHEMBL2095176 |
| None | ADMET | CL | 23.6 | mL.min-1.kg-1 | 10.1021/acs.jmedchem.9b00010 |
| None | ADMET | CL | 26.2 | mL.min-1.kg-1 | 10.1021/acs.jmedchem.9b00010 |
| None | ADMET | Stability | 46.6 | % | 10.1021/acs.jmedchem.9b00010 |
| None | ADMET | T1/2 | 0.8833 | hr | 10.1021/acs.jmedchem.9b00010 |
| None | Unchecked | INH | 4.6 | uM | 10.1016/j.ejmech.2021.113202 |
| None | Unchecked | MIC=<90 | 2.0 | ug ml-1 | 10.1021/acs.jmedchem.7b01319 |