ADEP 1
AlkaPlorer ID: AK031544
Synonym: None
IUPAC Name: (2E,4E,6E)-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]octa-2,4,6-trienamide
Structure
SMILES: C/C=C/C=C/C=C/C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H]1COC(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C38H50N6O8/c1-6-7-8-9-13-18-32(45)40-28(21-27-15-11-10-12-16-27)34(47)41-29-23-52-38(51)31-20-24(2)22-44(31)35(48)25(3)39-33(46)26(4)42(5)37(50)30-17-14-19-43(30)36(29)49/h6-13,15-16,18,24-26,28-31H,14,17,19-23H2,1-5H3,(H,39,46)(H,40,45)(H,41,47)/b7-6+,9-8+,18-13+/t24-,25+,26+,28+,29+,30+,31+/m1/s1
InChIKey: ZGRSXMWWGUOTAO-VIEJTCJKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces hawaiiensis | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
| None | Julia | Juliidae | None | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 718.852
TPSA？: 174.53
MolLogP？: 1.0236000000000056
Number of H-Donors: 3
Number of H-Acceptors: 8
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli (strain K12) | ATP-dependent Clp protease proteolytic subunit | Activity | nan | None | 10.1021/np500158q |
| Escherichia coli (strain K12) | ATP-dependent Clp protease proteolytic subunit | Kd | 300.0 | nM | 10.1021/np500158q |
| Neisseria meningitidis | Neisseria meningitidis | MIC | 0.125 | ug.mL-1 | 10.1021/np500158q |
| Staphylococcus aureus | Staphylococcus aureus | IC50 | 8760.0 | nM | 10.1021/acs.jmedchem.9b00370 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 4.0 | ug.mL-1 | 10.1021/np500158q |
| Streptococcus pneumoniae | Streptococcus pneumoniae | MIC | 0.0625 | ug.mL-1 | 10.1021/np500158q |