AS1387392
AlkaPlorer ID: AK046157
Synonym: None
IUPAC Name: (3S,6S,9S,12R)-3-benzyl-6-ethyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
Structure
SMILES: CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC1=O
InChI: InChI=1S/C29H42N4O6/c1-4-29(3)28(39)31-22(18-20-12-7-5-8-13-20)27(38)33-17-11-15-23(33)26(37)30-21(25(36)32-29)14-9-6-10-16-24(35)19(2)34/h5,7-8,12-13,19,21-23,34H,4,6,9-11,14-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,36)/t19-,21+,22+,23-,29+/m1/s1
InChIKey: XQURZRWZWZDDKH-XLSSLVJHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Acremonium sp. | Acremonium | None | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Acremonium sp. | Acremonium | None | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| Acremonium sp. | Acremonium | None | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 542.6770000000002
TPSA？: 144.91
MolLogP？: 1.3886000000000027
Number of H-Donors: 4
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Histone deacetylase | IC50 | 22.0 | nM | 10.1016/j.ejmech.2018.08.073 |
| Homo sapiens | Histone deacetylase 4 | IC50 | 50.0 | nM | 10.1016/j.bmc.2021.116510 |
| None | Unchecked | IC50 | 22.0 | nM | 10.1021/acs.jmedchem.1c01569 |
| None | Unchecked | IC50 | 50.0 | nM | 10.1016/j.bmc.2008.08.003 |
| None | Unchecked | Ki | 18.6 | nM | 10.1016/j.bmc.2008.08.003 |