WS-12   Click here for help

GtoPdb Ligand ID: 4343

Synonyms: WS 12
PDB Ligand
Compound class: Synthetic organic
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 2
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 38.33
Molecular weight 289.2
XLogP 5.2
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1ccc(cc1)NC(=O)C1CC(C)CCC1C(C)C
Isomeric SMILES COc1ccc(cc1)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1
InChI Key HNSGVPAAXJJOPQ-XOKHGSTOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
Synonyms Click here for help
WS 12
Database Links Click here for help
CAS Registry No. 68489-09-8 (source: Scifinder)
ChEMBL Ligand CHEMBL2441929
GtoPdb PubChem SID 178101160
PubChem CID 11266244
RCSB PDB Ligand KXS
Search Google for chemical match using the InChIKey HNSGVPAAXJJOPQ-XOKHGSTOSA-N
Search Google for chemicals with the same backbone HNSGVPAAXJJOPQ
Search UniChem for chemical match using the InChIKey HNSGVPAAXJJOPQ-XOKHGSTOSA-N
Search UniChem for chemicals with the same backbone HNSGVPAAXJJOPQ

Product suppliers

View disclaimer

Tocris
WS 12
Cat. No. 3040