JBIR-109
AlkaPlorer ID: AK042080
Synonym: None
IUPAC Name: (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid
Structure
SMILES: CC(/C=C/C(O)=N[C@@H](CCC(=O)O)C(=O)O)=C\[C@@H](C)C(=O)C1=CC=C(N(C)C)C=C1
InChI: InChI=1S/C22H28N2O6/c1-14(5-11-19(25)23-18(22(29)30)10-12-20(26)27)13-15(2)21(28)16-6-8-17(9-7-16)24(3)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,25)(H,26,27)(H,29,30)/b11-5+,14-13+/t15-,18+/m1/s1
InChIKey: MROXIWXRMZGHLJ-DFYRDPISSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
| Streptomyces sp. RM72 | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 416.47400000000016
TPSA？: 127.5
MolLogP？: 3.3484000000000025
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone deacetylase | IC50 | 100000.0 | nM | 10.1021/acs.jnatprod.1c00324 |
| Homo sapiens | Histone deacetylase 1 | IC50 | 48000.0 | nM | 10.1021/np200843k |