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Maedamine A

AlkaPlorer ID: AK030624

Synonym: None

IUPAC Name: 3-[(3-bromo-4-methoxyphenyl)methyl]-5-[3,5-dibromo-4-[3-(dimethylamino)propoxy]phenyl]-1H-pyrazin-2-one

Structure

SMILES: COC1=CC=C(CC2=NC(C3=CC(Br)=C(OCCCN(C)C)C(Br)=C3)=CNC2=O)C=C1Br

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InChI: InChI=1S/C23H24Br3N3O3/c1-29(2)7-4-8-32-22-17(25)11-15(12-18(22)26)20-13-27-23(30)19(28-20)10-14-5-6-21(31-3)16(24)9-14/h5-6,9,11-13H,4,7-8,10H2,1-3H3,(H,27,30)

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InChIKey: LELRYAYWJCSVAA-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None Suberea Aplysinellidae Verongiida Demospongiae Porifera Metazoa Eukaryota

Properties Information

Molecule Weight: 630.1750000000002

TPSA？: 67.45

MolLogP？: 5.6543000000000045

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 12200.0 nM 10.1016/j.bmcl.2012.12.033
Homo sapiens CAMA-1 IC50 10000.0 nM 10.1016/j.bmcl.2013.07.017
Homo sapiens COLO 205 IC50 7900.0 nM 10.1016/j.bmcl.2012.12.033
Homo sapiens Epidermal growth factor receptor erbB1 IC50 6.7 ug.mL-1 10.1016/j.ejmech.2019.111664
Homo sapiens HepG2 IC50 16700.0 nM 10.1016/j.bmcl.2012.12.033
Homo sapiens MCF7 Activity nan None 10.1016/j.bmcl.2012.12.033
Homo sapiens MCF7 IC50 6900.0 nM 10.1016/j.bmcl.2012.12.033
Homo sapiens MCF7 Survival 47.7 % 10.1016/j.bmcl.2012.12.033
Homo sapiens SK-BR-3 IC50 10000.0 nM 10.1016/j.bmcl.2013.07.017
Homo sapiens T47D IC50 10000.0 nM 10.1016/j.bmcl.2013.07.017
Homo sapiens THP-1 IC50 46200.0 nM 10.1016/j.bmcl.2012.12.033
Mus musculus B16-F10 IC50 29600.0 nM 10.1016/j.bmcl.2012.12.033

Metabolism Information