Cernumidine; Z-Isomer
AlkaPlorer ID: AK291969
Synonym: Isocernumidine
IUPAC Name: (E)-N-(1-carbamimidoylpyrrolidin-2-yl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
Structure
SMILES: COC1=CC=C(/C=C/C(=O)NC2CCCN2C(=N)N)C=C1O
InChI: InChI=1S/C15H20N4O3/c1-22-12-6-4-10(9-11(12)20)5-7-14(21)18-13-3-2-8-19(13)15(16)17/h4-7,9,13,20H,2-3,8H2,1H3,(H3,16,17)(H,18,21)/b7-5+
InChIKey: ZERMYLJEHPYWJD-FNORWQNLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 304.35
TPSA？: 111.67
MolLogP？: 0.8455699999999997
Number of H-Donors: 4
Number of H-Acceptors: 4
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Leishmania major | Dihydroorotate dehydrogenase (fumarate) | IC50 | 609600.0 | nM | 10.1016/j.ejmech.2018.08.033 |
| Leishmania major | Dihydroorotate dehydrogenase (fumarate) | IC50 | 630957.34 | nM | 10.1016/j.ejmech.2018.08.033 |