Molecule

Aplysinopsin; 6-Bromo, N2'-de-Me

AlkaPlorer ID: AK289011

Synonym: 6-Bromo-2'-N-demethylaplysinopsin

IUPAC Name: 2-amino-5-[(6-bromoindol-3-ylidene)methyl]-3-methylimidazol-4-ol

SMILES: CN1C(=N)N/C(=C/C2=CNC3=CC(Br)=CC=C23)C1=O

InChI: InChI=1S/C13H11BrN4O/c1-18-12(19)11(17-13(18)15)4-7-6-16-10-5-8(14)2-3-9(7)10/h2-6,16H,1H3,(H2,15,17)/b11-4+

InChIKey: AKOYYWJWILIASW-NYYWCZLTSA-N

CAS: 72479-08-4

LOTUS: LTS0218788

NPASS: NPC188821

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Tubastraea coccinea	Tubastraea	Dendrophylliidae	Scleractinia	Anthozoa	Cnidaria	Metazoa	Eukaryota

Molecule Weight: 319.16200000000003

TPSA？: 71.98

MolLogP？: 2.26767

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Chlorocebus sabaeus	Vero	Activity	nan	None	10.1021/np010471e
Homo sapiens	Serotonin 1a (5-HT1a) receptor	Ki	10000.0	nM	10.1016/j.bmc.2013.09.011
Homo sapiens	Serotonin 2a (5-HT2a) receptor	Inhibition	10.0	%	10.1021/np010471e
Homo sapiens	Serotonin 2a (5-HT2a) receptor	Ki	100000.0	nM	10.1021/np010471e
Homo sapiens	Serotonin 2b (5-HT2b) receptor	Ki	190.0	nM	10.1016/j.bmc.2013.09.011
Homo sapiens	Serotonin 2c (5-HT2c) receptor	Ki	1916.0	nM	10.1016/j.bmc.2013.09.011
Homo sapiens	Serotonin 2c (5-HT2c) receptor	Ki	2300.0	nM	10.1021/np010471e
Homo sapiens	Serotonin 2 receptors; 5-HT2a & 5-HT2c	Selectivity ratio	40.0	None	10.1021/np010471e
Homo sapiens	Serotonin 5a (5-HT5a) receptor	Ki	5355.0	nM	10.1016/j.bmc.2013.09.011
Plasmodium falciparum	Plasmepsin 2	IC50	53000.0	nM	10.1021/np010471e
Plasmodium falciparum	Plasmepsin 2	IC50	66000.0	nM	10.1021/np010471e
Plasmodium falciparum	Plasmodium falciparum	IC50	1.1	ug.mL-1	10.1021/np010471e
Rattus norvegicus	Serotonin 2a (5-HT2a) receptor	Ki	4158.0	nM	10.1016/j.bmc.2013.09.011
None	Unchecked	Activity	nan	None	10.1021/np010471e
None	Unchecked	Selectivity Index	4.3	None	10.1021/np010471e