Neoechinulin A
AlkaPlorer ID: AK307546
Synonym: 3-[[2-(1,1-Dimethyl-2-propenyl)-1H-indol-3-yl]methylene]-6-methyl-2,5-piperazinedione
IUPAC Name: (6Z)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
Structure
SMILES: C=CC(C)(C)C1=C(/C=C2\N=C(O)C(C)N=C2O)C2=CC=CC=C2N1
InChI: InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-11,21H,1H2,2-4H3,(H,20,24)(H,22,23)/b15-10-
InChIKey: MYRPIYZIAHOECW-GDNBJRDFSA-N
Source
Properties Information
Molecule Weight: 323.396
TPSA？: 80.97
MolLogP？: 4.287500000000002
Number of H-Donors: 3
Number of H-Acceptors: 2
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MCF7 | GI50 | 0.24 | ug.mL-1 | 10.1021/acs.jnatprod.5b00873 |
| Homo sapiens | NCI-H460 | GI50 | 0.21 | ug.mL-1 | 10.1021/acs.jnatprod.5b00873 |
| Mus musculus | P388 | ED50 | 0.21 | ug ml-1 | 10.1021/acs.jnatprod.5b00873 |
| None | NON-PROTEIN TARGET | GI50 | 0.19 | ug.mL-1 | 10.1021/acs.jnatprod.5b00873 |
| None | NON-PROTEIN TARGET | GI50 | 0.21 | ug.mL-1 | 10.1021/acs.jnatprod.5b00873 |
| None | NON-PROTEIN TARGET | GI50 | 0.25 | ug.mL-1 | 10.1021/acs.jnatprod.5b00873 |
| None | NON-PROTEIN TARGET | GI50 | 0.27 | ug.mL-1 | 10.1021/acs.jnatprod.5b00873 |