BPN14770   Click here for help

GtoPdb Ligand ID: 10451

Synonyms: BPN-14770 | compound 28 [PMID: 31013090]
PDB Ligand
Compound class: Synthetic organic
Comment: BPN14770 is reported as a selective allosteric inhibitor of phosphodiesterase 4D (PDE4D) [3]. BPN14770 achieves isotype selectivity by binding to a single amino acid difference on the UCR2 regulatory domain of PDE4D that controls access of cAMP substrate to the enzyme's catalytic site. Dimeric isoforms of PDE4D appear to be important for normal brain function [2], with abnormally/inappropriately active isoform dimers being associated with intellectual disability [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 50.19
Molecular weight 405.07
XLogP 5.83
No. Lipinski's rules broken 1
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Canonical SMILES OC(=O)Cc1ccc(cc1)Cc1cc(nc(c1)C(F)(F)F)c1cccc(c1)Cl
Isomeric SMILES OC(=O)Cc1ccc(cc1)Cc1cc(nc(c1)C(F)(F)F)c1cccc(c1)Cl
InChI InChI=1S/C21H15ClF3NO2/c22-17-3-1-2-16(12-17)18-9-15(10-19(26-18)21(23,24)25)8-13-4-6-14(7-5-13)11-20(27)28/h1-7,9-10,12H,8,11H2,(H,27,28)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid
Synonyms Click here for help
BPN-14770 | compound 28 [PMID: 31013090]
Database Links Click here for help
GtoPdb PubChem SID 385612211
PubChem CID 90111638
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