2-{[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.0²,¹¹.0⁴,⁹.0¹⁶,²⁰]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino}ethanesulfonic acid
AlkaPlorer ID: AK064643
Synonym: None
IUPAC Name: 2-[[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]amino]ethanesulfonic acid
Structure
SMILES: C[C@@]12CCCC3=COC(=C31)C(=O)C1=CC3=C(C=C12)C(=O)C=C(NCCS(=O)(=O)O)C3=O
InChI: InChI=1S/C22H19NO7S/c1-22-4-2-3-11-10-30-21(18(11)22)20(26)14-7-13-12(8-15(14)22)17(24)9-16(19(13)25)23-5-6-31(27,28)29/h7-10,23H,2-6H2,1H3,(H,27,28,29)/t22-/m0/s1
InChIKey: VNBMBKJPEWZCPD-QFIPXVFZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 441.4610000000002
TPSA？: 130.75
MolLogP？: 2.2066
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cricetulus griseus | XRS6 | IC50 | 287000.0 | nM | 10.1021/jm00022a016 |
| Homo sapiens | DNA topoisomerase II | IC90 | 113000.0 | nM | 10.1021/jm00022a016 |
| Homo sapiens | HCT-116 | IC50 | 148000.0 | nM | 10.1021/jm00022a016 |
| None | Unchecked | Ratio | nan | None | 10.1021/jm00022a016 |