Iotrochamides B
AlkaPlorer ID: AK085057
Synonym: None
IUPAC Name: (2S)-3-(6-bromo-1H-indol-3-yl)-2-[[(Z)-2-methoxy-3-phenylprop-2-enoyl]amino]propanoic acid
Structure
SMILES: CO/C(=C\C1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC(Br)=CC=C12)C(=O)O
InChI: InChI=1S/C21H19BrN2O4/c1-28-19(9-13-5-3-2-4-6-13)20(25)24-18(21(26)27)10-14-12-23-17-11-15(22)7-8-16(14)17/h2-9,11-12,18,23H,10H2,1H3,(H,24,25)(H,26,27)/b19-9-/t18-/m0/s1
InChIKey: VLXSUZGXOKQPHM-JVBNVIDGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Iotrochota | Iotrochotidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 443.2970000000001
TPSA？: 91.42
MolLogP？: 3.729800000000001
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HEK293 | GI | 100.0 | % | 10.1016/j.bmcl.2012.05.029 |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | IC50 | 3400.0 | nM | 10.1016/j.bmcl.2012.05.029 |