CHEMBL2011674
AlkaPlorer ID: AK042071
Synonym: 'JBIR-111', 'CHEMBL2011674'
IUPAC Name: (2R)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]-3-hydroxy-2-methylpropanoic acid
Structure
SMILES: CC(/C=C/C(O)=N[C@](C)(CO)C(=O)O)=C\[C@@H](C)C(=O)C1=CC=C(N(C)C)C=C1
InChI: InChI=1S/C21H28N2O5/c1-14(6-11-18(25)22-21(3,13-24)20(27)28)12-15(2)19(26)16-7-9-17(10-8-16)23(4)5/h6-12,15,24H,13H2,1-5H3,(H,22,25)(H,27,28)/b11-6+,14-12+/t15-,21-/m1/s1
InChIKey: VTYVYDJWZOWXEE-PLHVXFENSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. RM72 | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 388.4640000000001
TPSA？: 110.43000000000002
MolLogP？: 2.866000000000001
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 1 | IC50 | 57000.0 | nM | 10.1021/np200843k |