(2E)-6-[(9Z)-13-hydroxy-16-oxo-19-{9H-pyrido[3,4-b]indol-1-yl}-4,15-diazatetracyclo[11.5.2.1?,¹?.0¹?,¹?]henicosa-9,19-dien-15-yl]hex-2-enoic acid
AlkaPlorer ID: AK122709
Synonym: None
IUPAC Name: (Z)-6-[(1R,9Z,13S,14R,18R)-13-hydroxy-16-oxo-19-(9H-pyrido[3,4-b]indol-1-yl)-4,15-diazatetracyclo[11.5.2.14,18.014,18]henicosa-9,19-dien-15-yl]hex-2-enoic acid
Structure
SMILES: O=C(O)/C=C\CCCN1C(=O)C[C@]23CN4CCCC/C=C\CC[C@](O)(C=C(C5=NC=CC6=C5NC5=CC=CC=C56)[C@@H]2CC4)[C@H]13
InChI: InChI=1S/C36H42N4O4/c41-30-23-35-24-39-19-10-4-2-1-3-9-17-36(44,34(35)40(30)20-11-5-6-14-31(42)43)22-27(28(35)16-21-39)32-33-26(15-18-37-32)25-12-7-8-13-29(25)38-33/h1,3,6-8,12-15,18,22,28,34,38,44H,2,4-5,9-11,16-17,19-21,23-24H2,(H,42,43)/b3-1-,14-6-/t28-,34+,35-,36-/m0/s1
InChIKey: XYVSFWIZDFYJPS-YCLMMPFWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Acanthostrongylophora ingens | Acanthostrongylophora | Petrosiidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 594.7560000000001
TPSA？: 109.76
MolLogP？: 5.694700000000005
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | IC50 | 50000.0 | nM | 10.1021/np500290a |
| None | Macrophage | Inhibition | 0.0 | % | 10.1021/np500290a |
| None | Unchecked | IC50 | 33000.0 | nM | 10.1021/np500290a |