KR7

(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid

Created:	2019-01-08
Last modified:	2019-05-08

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1 entries where KR7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	18

2D diagram of KR7

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Chemical Component Summary
Name	(4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid
Systematic Name (OpenEye OEToolkits)	2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl]phenyl]ethanoic acid
Formula	C₂₁ H₁₅ Cl F₃ N O₂
Molecular Weight	405.798
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(c2cc(C(F)(F)F)nc(c1cccc(c1)Cl)c2)c3ccc(cc3)CC(=O)O
SMILES	CACTVS	3.385	OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)Cc1ccc(Cc2cc(nc(c2)C(F)(F)F)c3cccc(Cl)c3)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc(cc(c1)Cl)c2cc(cc(n2)C(F)(F)F)Cc3ccc(cc3)CC(=O)O
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	LTSUMTMGJHPGFX-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB14790
Name	Zatolmilast
Groups	investigational
Description	BPN-14770 is under investigation in clinical trial NCT02840279 (A Multiple Ascending Dose Study of BPN14770 in Healthy Young and Elderly Male or Female Subjects).
Synonyms	Zatolmilast
Categories	Acids, Acyclic Enzyme Inhibitors Fatty Acids Fatty Acids, Volatile Lipids Phosphodiesterase 4 Inhibitors Phosphodiesterase Inhibitors Small Molecule Allosteric Inhibitor of the Phosphodiesterase-4D Enzyme
CAS number	1606974-33-7

Related Resource References

Resource Name	Reference
PubChem	90111638

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.