JBIR-110
AlkaPlorer ID: AK042082
Synonym: None
IUPAC Name: 2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]ethanesulfonic acid
Structure
SMILES: CC(/C=C/C(=O)NCCS(=O)(=O)O)=C\[C@@H](C)C(=O)C1=CC=C(N(C)C)C=C1
InChI: InChI=1S/C19H26N2O5S/c1-14(5-10-18(22)20-11-12-27(24,25)26)13-15(2)19(23)16-6-8-17(9-7-16)21(3)4/h5-10,13,15H,11-12H2,1-4H3,(H,20,22)(H,24,25,26)/b10-5+,14-13+/t15-/m1/s1
InChIKey: PFWJROBANCEKNL-VVSSWBOGSA-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: 394.49300000000017
TPSA？: 103.78
MolLogP？: 2.0779
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone deacetylase 1 | IC50 | 74000.0 | nM | 10.1021/np200843k |