CP-628006   Click here for help

GtoPdb Ligand ID: 11800

Synonyms: CP628006
Compound class: Synthetic organic
Comment: CP-628006 is a CFTR potentiator [1]. It restores function to the cystic fibrosis CFTR gating variant G551D by increasing the frequency and duration of channel openings.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 62.22
Molecular weight 536.27
XLogP 7.38
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(O)CCC(F)(F)F)Cc1ccccc1)NCc1cccnc1C
Isomeric SMILES [C@H]12CCc3c(ccc(c3)C(=O)NCc3c(C)nccc3)[C@]1(Cc1ccccc1)CC[C@](O)(CCC(F)(F)F)C2
InChI InChI=1S/C32H35F3N2O2/c1-22-26(8-5-17-36-22)21-37-29(38)25-10-12-28-24(18-25)9-11-27-20-30(39,14-16-32(33,34)35)13-15-31(27,28)19-23-6-3-2-4-7-23/h2-8,10,12,17-18,27,39H,9,11,13-16,19-21H2,1H3,(H,37,38)/t27-,30+,31+/m1/s1
InChI Key KCAXPRFNWUOBNC-RDAHNBDFSA-N