Aplysinopsin; 6-Bromo, 3'-N-Me
AlkaPlorer ID: AK289018
Synonym: 6-Bromo-N-methylaplysinopsin
IUPAC Name: 5-[(6-bromoindol-3-ylidene)methyl]-1,3-dimethyl-2-methyliminoimidazol-4-ol
Structure
SMILES: C/N=C1\N(C)C(=O)/C(=C\C2=CNC3=CC(Br)=CC=C23)N1C
InChI: InChI=1S/C15H15BrN4O/c1-17-15-19(2)13(14(21)20(15)3)6-9-8-18-12-7-10(16)4-5-11(9)12/h4-8,18H,1-3H3/b13-6+,17-15-
InChIKey: VYHAVOQJOITAEQ-QYRFSWOLSA-N
Reference
CAS: 1393484-09-7
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Astroides calycularis | Astroides | Dendrophylliidae | Scleractinia | Anthozoa | Cnidaria | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 347.21600000000007
TPSA？: 51.7
MolLogP？: 2.6609000000000007
Number of H-Donors: 1
Number of H-Acceptors: 2
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Monoamine oxidase A | IC50 | 18.0 | nM | 10.1016/j.bmcl.2012.06.058 |
| Homo sapiens | Monoamine oxidase B | IC50 | 207.0 | nM | 10.1016/j.bmcl.2012.06.058 |
| Homo sapiens | Serotonin 1a (5-HT1a) receptor | Ki | 10000.0 | nM | 10.1016/j.bmc.2013.09.011 |
| Homo sapiens | Serotonin 2b (5-HT2b) receptor | Ki | 2468.0 | nM | 10.1016/j.bmc.2013.09.011 |
| Homo sapiens | Serotonin 2c (5-HT2c) receptor | Ki | 1239.0 | nM | 10.1016/j.bmc.2013.09.011 |
| Homo sapiens | Serotonin 5a (5-HT5a) receptor | Ki | 4681.0 | nM | 10.1016/j.bmc.2013.09.011 |
| None | Unchecked | Ratio IC50 | 11.19 | None | 10.1016/j.bmcl.2012.06.058 |