example 31 [WO2018183145]   Click here for help

GtoPdb Ligand ID: 12666

Compound class: Synthetic organic
Comment: This compound is claimed in patent WO2018183145A1, as a small molecule modulator of GRP6 activity [1]. It is likely an antagonist or inverse agonist that reduces GPR6-regulated intracellular cAMP levels. Antagonism of GPR6 activity is being explored clinically, as a functional alternative to dopamine mediated activation of D2 receptors for conditions such as Parkinson's disease and other dyskinesias.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 95.83
Molecular weight 511.52
XLogP 1.25
No. Lipinski's rules broken 1
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Isomeric SMILES FC1=C(OC2CCN(CC2)C3=CC(=NC=C3NC(C4=C(N=CC=C4)OC)=O)C(=O)N(C)C)C=CC(=C1)F
InChI InChI=1S/C26H27F2N5O4/c1-32(2)26(35)20-14-22(21(15-30-20)31-24(34)18-5-4-10-29-25(18)36-3)33-11-8-17(9-12-33)37-23-7-6-16(27)13-19(23)28/h4-7,10,13-15,17H,8-9,11-12H2,1-3H3,(H,31,34)
Classification Click here for help
Compound class Synthetic organic
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Database Links Click here for help
Specialist databases
GPCRdb Ligand example 31 [WO2018183145]
Other databases
ChEMBL Ligand CHEMBL4442295
GtoPdb PubChem SID 483123214
PubChem CID 135349311
Search Google for chemical match using the InChIKey BZWZIHDBTPHSPG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BZWZIHDBTPHSPG
UniChem Compound Search for chemical match using the InChIKey BZWZIHDBTPHSPG-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey BZWZIHDBTPHSPG-UHFFFAOYSA-N