GDC-6599   Click here for help

GtoPdb Ligand ID: 12895

Synonyms: Example 8 [WO2019182925A1] | GDC6599
Compound class: Synthetic organic
Comment: GDC-6599 is a TRPA1 cation channel antagonist that was developed for potential to treat chronic cough associated with respiratory conditions such as asthma and COPD.
The structure of GDC-6599 was disclosed at the American Chemical Society (ACS) meeting in August 2023. It is one of the TRP antagonists claimed in Genentech/Hoffmann-La Roche patent WO2019182925A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 91.45
Molecular weight 426.86
XLogP 0.75
No. Lipinski's rules broken 0
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Canonical SMILES CC1=NC2=C(C(=O)N1CC3=NC(=NO3)[C@H]4C[C@H](C5=CC=C(C=C5)Cl)OC4)N(C)C=N2
Isomeric SMILES CC1=NC2=C(C(=O)N1CC3=NC(=NO3)[C@H]4C[C@@H](OC4)C5=CC=C(C=C5)Cl)N(C=N2)C
InChI InChI=1S/C20H19ClN6O3/c1-11-23-19-17(26(2)10-22-19)20(28)27(11)8-16-24-18(25-30-16)13-7-15(29-9-13)12-3-5-14(21)6-4-12/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Example 8 [WO2019182925A1] | GDC6599
Database Links Click here for help
BindingDB Ligand 452530
GtoPdb PubChem SID 485206016
PubChem CID 139486484
Search Google for chemical match using the InChIKey FIBJEOLUMVIRIT-DZGCQCFKSA-N
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UniChem Connectivity Search for chemical match using the InChIKey FIBJEOLUMVIRIT-DZGCQCFKSA-N