Apicidin A
AlkaPlorer ID: AK342987
Synonym: None
IUPAC Name: (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Structure
SMILES: CCC(=O)CCCCC[C@@H]1N=C(O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)N=C(O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O
InChI: InChI=1S/C33H47N5O5/c1-4-21(3)29-33(43)38-18-12-11-17-28(38)32(42)35-26(16-8-6-7-13-23(39)5-2)30(40)36-27(31(41)37-29)19-22-20-34-25-15-10-9-14-24(22)25/h9-10,14-15,20-21,26-29,34H,4-8,11-13,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t21-,26-,27-,28+,29-/m0/s1
InChIKey: BHYPIIUJEQHYIP-YWVQAIGBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 593.7690000000002
TPSA？: 150.93999999999997
MolLogP？: 6.056100000000006
Number of H-Donors: 4
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cryptosporidium parvum | Histone deacetylase | IC50 | 1.0 | nM | 10.1016/s0960-894x(00)00605-3 |
| Eimeria tenella | Eimeria tenella | MIC | 0.031 | ug.mL-1 | 10.1016/s0960-894x(00)00605-3 |
| Homo sapiens | Histone deacetylase | IC50 | 2.0 | nM | 10.1016/s0960-894x(00)00605-3 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 0.035 | ug.mL-1 | 10.1016/s0960-894x(00)00605-3 |