TRPV6 inhibitor cis-22 a   Click here for help

GtoPdb Ligand ID: 12561

PDB Ligand
Compound class: Synthetic organic
Comment: This compound was synthesised as the double trifluoroacetic acid salt; we show the parent molecule here.
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 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 18.84
Molecular weight 335.49
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC1=CC=CC(=C1)[C@H]2CC[C@H](CC2)N3CCN(CC3)C4=CC=CN=C4
Isomeric SMILES CC1=CC(=CC=C1)[C@@H]2CC[C@@H](CC2)N3CCN(CC3)C4=CN=CC=C4
InChI InChI=1S/C22H29N3/c1-18-4-2-5-20(16-18)19-7-9-21(10-8-19)24-12-14-25(15-13-24)22-6-3-11-23-17-22/h2-6,11,16-17,19,21H,7-10,12-15H2,1H3/t19-,21+
InChI Key QANXJBIOBLNORO-TYKWCNGQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(pyridin-3-yl)-4-[(1s,4s)-4-(3-methylphenyl)cyclohexyl]piperazine
Database Links Click here for help
GtoPdb PubChem SID 479821351
PubChem CID 155289389
RCSB PDB Ligand VUG
Search Google for chemical match using the InChIKey QANXJBIOBLNORO-TYKWCNGQSA-N
Search Google for chemicals with the same backbone QANXJBIOBLNORO
UniChem Compound Search for chemical match using the InChIKey QANXJBIOBLNORO-TYKWCNGQSA-N
UniChem Connectivity Search for chemical match using the InChIKey QANXJBIOBLNORO-TYKWCNGQSA-N