GSK-Bz derivative 2b   Click here for help

GtoPdb Ligand ID: 12558

Synonyms: compound 2b [PMID: 36696767]
Compound class: Synthetic organic
Comment: This compound is a cyanocyclobutyl group-containing TRPV4 antagonist [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 2
Rotatable bonds 7
Topological polar surface area 83.76
Molecular weight 539.5
XLogP 5.27
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(C)NC1=NC2=C(C(=C(C=C2N1C3CCN(CC3)C4=CC=C(C=C4)C5(CCC5)C#N)Cl)Cl)NC(=O)C
Isomeric SMILES CC(C)NC1=NC2=C(C=C(Cl)C(Cl)=C2NC(C)=O)N1C3CCN(CC3)C4=CC=C(C=C4)C5(CCC5)C#N
InChI InChI=1S/C28H32Cl2N6O/c1-17(2)32-27-34-25-23(15-22(29)24(30)26(25)33-18(3)37)36(27)21-9-13-35(14-10-21)20-7-5-19(6-8-20)28(16-31)11-4-12-28/h5-8,15,17,21H,4,9-14H2,1-3H3,(H,32,34)(H,33,37)
InChI Key HKOYZUBWZOWYKY-UHFFFAOYSA-N
References
1. Ai C, Wang Z, Li P, Wang M, Zhang W, Song H, Cai X, Lv K, Chen X, Zheng Z. (2023)
Discovery and pharmacological characterization of a novel benzimidazole TRPV4 antagonist with cyanocyclobutyl moiety.
Eur J Med Chem, 249: 115137. [PMID:36696767]