Molecule

Molokaiamine; N2'-(3-Bromo-4-methoxy-E-cinnamoyl)

AlkaPlorer ID: AK306880

Synonym: Aplysamine 6

IUPAC Name: (E)-N-[2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl]-3-(3-bromo-4-methoxyphenyl)prop-2-enamide

Structure

SMILES: COC1=CC=C(/C=C/C(O)=NCCC2=CC(Br)=C(OCCCN)C(Br)=C2)C=C1Br

InChI: InChI=1S/C21H23Br3N2O3/c1-28-19-5-3-14(11-16(19)22)4-6-20(27)26-9-7-15-12-17(23)21(18(24)13-15)29-10-2-8-25/h3-6,11-13H,2,7-10,25H2,1H3,(H,26,27)/b6-4+

InChIKey: MZLANVULBFGHHK-GQCTYLIASA-N

Reference

Aplysamine 6, an Alkaloidal Inhibitor of Isoprenylcysteine Carboxyl Methyltransferase from the Sponge <i>Pseudoceratina</i> sp.

PubChem CID: 24899922

CAS: 1023754-96-2

LOTUS: LTS0081851

NPASS: NPC78530

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Pseudoceratina	Pseudoceratinidae	Verongiida	Demospongiae	Porifera	Metazoa	Eukaryota

Properties Information

Molecule Weight: 591.1380000000001

TPSA？: 77.07

MolLogP？: 5.922700000000004

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Isoprenylcysteine carboxyl methyltransferase	Activity	nan	None	10.1021/np0706623
Homo sapiens	Isoprenylcysteine carboxyl methyltransferase	IC50	14000.0	nM	10.1021/np0706623