BAYK 8644   

GtoPdb Ligand ID: 2511

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 81.47
Molecular weight 356.1
XLogP 5.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES COC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
Isomeric SMILES COC(=O)C1=C(C)NC(=C(C1c1ccccc1C(F)(F)F)[N+](=O)[O-])C
InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
InChI Key ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Database Links
BindingDB Ligand 50318495
CAS Registry No. 71145-03-4 (source: Scifinder)
ChEMBL Ligand CHEMBL1082832
GtoPdb PubChem SID 53801066
PubChem CID 2303
Search Google for chemical match using the InChIKey ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZFLWDHHVRRZMEI
Search UniChem for chemical match using the InChIKey ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone ZFLWDHHVRRZMEI
Wikipedia Bay_K8644

Product suppliers

View disclaimer

Tocris
(±)-Bay K 8644
Cat. No. 1544