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.
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2D Structure
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Physico-chemical Properties
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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
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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
References
1. Simonin C, Awale M, Brand M, van Deursen R, Schwartz J, Fine M, Kovacs G, Häfliger P, Gyimesi G, Sithampari A et al.. (2015)
Optimization of TRPV6 Calcium Channel Inhibitors Using a 3D Ligand-Based Virtual Screening Method.
Angew Chem Int Ed Engl, 54 (49): 14748-52. [PMID:26457814]