Pyrazolo-pyrimidine 14a [PMID: 29859875]   Click here for help

GtoPdb Ligand ID: 12533

Compound class: Synthetic organic
Comment: This compound is a transient receptor potential canonical 6 (TRPC6) channel blocker [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 1
Rotatable bonds 5
Topological polar surface area 77.73
Molecular weight 412.46
XLogP 2.09
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)N1CCC(C)(CC1)C2=NC3=C(C(=NN3C(=C2)O)C)C4=CC=C(C=C4)F
Isomeric SMILES FC1=CC=C(C=C1)C=2C(=NN3C2N=C(C=C3O)C4(CCN(CC4)C(=O)OCC)C)C
InChI InChI=1S/C22H25FN4O3/c1-4-30-21(29)26-11-9-22(3,10-12-26)17-13-18(28)27-20(24-17)19(14(2)25-27)15-5-7-16(23)8-6-15/h5-8,13,28H,4,9-12H2,1-3H3
InChI Key WKUQEYZPMNAQMG-UHFFFAOYSA-N
Selectivity at ion channels
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TRPC6 Hs Channel blocker Inhibition ~6.0 pIC50 - 1
pIC50 ~6.0 (IC50 ~1x10-6 M) [1]