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Aplysinamisine Ii

AlkaPlorer ID: AK058145

Synonym: None

IUPAC Name: (5S,6R)-7,9-dibromo-N-[5-(diaminomethylideneamino)pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Structure

SMILES: COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCCNC(=N)N)=NO2

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InChI: InChI=1S/C16H23Br2N5O4/c1-26-12-9(17)7-16(13(24)11(12)18)8-10(23-27-16)14(25)21-5-3-2-4-6-22-15(19)20/h7,13,24H,2-6,8H2,1H3,(H,21,25)(H4,19,20,22)/t13-,16+/m0/s1

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InChIKey: GCYSDIFCRYTRFB-XJKSGUPXSA-N

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Properties Information

Molecule Weight: 509.1990000000004

TPSA？: 142.04999999999998

MolLogP？: 1.1772699999999998

Number of H-Donors: 5

Number of H-Acceptors: 6

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Electrophorus electricus Acetylcholinesterase IC50 770.0 nM 10.1021/acs.jnatprod.2c00595
Equus caballus Cholinesterase IC50 10300.0 nM 10.1021/acs.jnatprod.2c00595
Escherichia coli Escherichia coli Activity nan None 10.1021/np50096a014
Homo sapiens 786-0 GI50 10000.0 nM None
Homo sapiens A498 GI50 10000.0 nM None
Homo sapiens A549 GI50 10000.0 nM None
Homo sapiens ACHN GI50 10000.0 nM None
Homo sapiens BT-549 GI50 10000.0 nM None
Homo sapiens CCRF-CEM GI50 10000.0 nM None
Homo sapiens CCRF-CEM IC50 50.0 ug.mL-1 10.1021/np50096a014
Homo sapiens Coagulation factor IX Inhibition 5.0 % 10.1021/np8008013
Homo sapiens Coagulation factor XI Inhibition 30.0 % 10.1021/np8008013
Homo sapiens COLO 205 GI50 10000.0 nM None
Homo sapiens DU-145 GI50 10000.0 nM None
Homo sapiens HCC 2998 GI50 10000.0 nM None
Homo sapiens HCT-116 GI50 10000.0 nM None
Homo sapiens HCT-116 IC50 10.0 ug.mL-1 10.1021/np50096a014
Homo sapiens HCT-15 GI50 10000.0 nM None
Homo sapiens HL-60 GI50 10000.0 nM None
Homo sapiens HOP-62 GI50 10000.0 nM None
Homo sapiens Hs-578T GI50 10000.0 nM None
Homo sapiens HT-29 GI50 10000.0 nM None
Homo sapiens IGROV-1 GI50 10000.0 nM None
Homo sapiens K562 GI50 10000.0 nM None
Homo sapiens KM12 GI50 10000.0 nM None
Homo sapiens LOX IMVI GI50 10000.0 nM None
Homo sapiens M14 GI50 10000.0 nM None
Homo sapiens Malme-3M GI50 10000.0 nM None
Homo sapiens MCF7 GI50 10000.0 nM None
Homo sapiens MCF7 IC50 50.0 ug.mL-1 10.1021/np50096a014
Homo sapiens MDA-MB-231 GI50 10000.0 nM None
Homo sapiens MDA-MB-435 GI50 10000.0 nM None
Homo sapiens MDA-N GI50 10000.0 nM None
Homo sapiens MOLT-4 GI50 10000.0 nM None
Homo sapiens NCI/ADR-RES GI50 10000.0 nM None
Homo sapiens NCI-H226 GI50 10000.0 nM None
Homo sapiens NCI-H23 GI50 10000.0 nM None
Homo sapiens NCI-H322M GI50 10000.0 nM None
Homo sapiens NCI-H460 GI50 10000.0 nM None
Homo sapiens NCI-H522 GI50 10000.0 nM None
Homo sapiens OVCAR-3 GI50 10000.0 nM None
Homo sapiens OVCAR-4 GI50 10000.0 nM None
Homo sapiens OVCAR-5 GI50 10000.0 nM None
Homo sapiens OVCAR-8 GI50 10000.0 nM None
Homo sapiens PC-3 GI50 10000.0 nM None
Homo sapiens RPMI-8226 GI50 10000.0 nM None
Homo sapiens RXF 393 GI50 10000.0 nM None
Homo sapiens SF-268 GI50 10000.0 nM None
Homo sapiens SF-295 GI50 10000.0 nM None
Homo sapiens SF-539 GI50 10000.0 nM None
Homo sapiens SK-MEL-2 GI50 10000.0 nM None
Homo sapiens SK-MEL-28 GI50 10000.0 nM None
Homo sapiens SK-MEL-5 GI50 10000.0 nM None
Homo sapiens SK-OV-3 GI50 10000.0 nM None
Homo sapiens SN12C GI50 10000.0 nM None
Homo sapiens SNB-19 GI50 10000.0 nM None
Homo sapiens SNB-75 GI50 6792.04 nM None
Homo sapiens SR GI50 6870.68 nM None
Homo sapiens SW-620 GI50 10000.0 nM None
Homo sapiens T47D GI50 10000.0 nM None
Homo sapiens TK-10 GI50 10000.0 nM None
Homo sapiens U-251 GI50 10000.0 nM None
Homo sapiens UACC-257 GI50 10000.0 nM None
Homo sapiens UACC-62 GI50 10000.0 nM None
Homo sapiens UO-31 GI50 10000.0 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Activity nan None 10.1021/np50096a014
Staphylococcus aureus Staphylococcus aureus Activity nan None 10.1021/np50096a014
None Unchecked Ratio IC50 13.0 None 10.1021/acs.jnatprod.2c00595

Metabolism Information