Molecule

247145-39-7

AlkaPlorer ID: AK016825

Synonym: None

IUPAC Name: (1R,2R,3S,4S)-2-(2-amino-1H-imidazol-5-yl)-3,4-bis[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

Structure

SMILES: NC1=NC=C([C@@H]2[C@@H](CNC(=O)C3=CC(Br)=CN3)[C@H](CNC(=O)C3=CC(Br)=CN3)[C@H]2C(=O)O)N1

InChI: InChI=1S/C20H21Br2N7O4/c21-8-1-12(24-3-8)17(30)26-5-10-11(6-27-18(31)13-2-9(22)4-25-13)16(19(32)33)15(10)14-7-28-20(23)29-14/h1-4,7,10-11,15-16,24-25H,5-6H2,(H,26,30)(H,27,31)(H,32,33)(H3,23,28,29)/t10-,11-,15-,16+/m0/s1

InChIKey: SJXLCFWCEINREE-KUDNYVPYSA-N

Reference

Révision Structurale de la Taxine B, Alcaloïde Majoritaire des Feuilles de l'If d'Europe, Taxus baccata

PubChem CID: 132508373

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 583.2410000000002

TPSA？: 181.78

MolLogP？: 2.0634999999999994

Number of H-Donors: 7

Number of H-Acceptors: 5

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	PC-9	IC50	15720.0	nM	10.1016/j.bmcl.2022.129102
Homo sapiens	U-937	IC50	15720.0	nM	10.1016/j.bmcl.2022.129102