compound 1l [PMID: 16644217]   Click here for help

GtoPdb Ligand ID: 8810

Compound class: Synthetic organic
Comment: Compound 1l potently inhibits the fatty acid transport protein 4 (SLC27A4) [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 110.57
Molecular weight 373.16
XLogP 4.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCCC=CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)[N+](=O)[O-]
Isomeric SMILES CCCC/C=C/COC(=O)C1=C(C)NC(=O)NC1c1ccc(cc1)[N+](=O)[O-]
InChI InChI=1S/C19H23N3O5/c1-3-4-5-6-7-12-27-18(23)16-13(2)20-19(24)21-17(16)14-8-10-15(11-9-14)22(25)26/h6-11,17H,3-5,12H2,1-2H3,(H2,20,21,24)/b7-6+
InChI Key BEXZJJQVPWJPOA-VOTSOKGWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(E)-hept-2-enyl] 6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
Database Links Click here for help
ChEMBL Ligand CHEMBL209855
GtoPdb PubChem SID 252827468
PubChem CID 44413322
Search Google for chemical match using the InChIKey BEXZJJQVPWJPOA-VOTSOKGWSA-N
Search Google for chemicals with the same backbone BEXZJJQVPWJPOA
Search UniChem for chemical match using the InChIKey BEXZJJQVPWJPOA-VOTSOKGWSA-N
Search UniChem for chemicals with the same backbone BEXZJJQVPWJPOA