MK-7246

Search structure


Status:	Phase 1
Entry Type:	Small molecule
Molecule Category:	UNKNOWN
UNII:	X0LHZ71TLK

Structure


InChI Key	JTCAGRAKUAAYDY-OAHLLOKOSA-N
Smile	CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChI	InChI=1S/C21H21FN2O4S/c1-23(29(27,28)16-9-6-14(22)7-10-16)15-8-11-20-18(12-21(25)26)17-4-2-3-5-19(17)24(20)13-15/h2-7,9-10,15H,8,11-13H2,1H3,(H,25,26)/t15-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H21FN2O4S
Molecular Weight	416.47
AlogP	3.04
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	79.61
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	29.0

Pharmacology

Action	Mechanism of Action	Reference
ANTAGONIST	G protein-coupled receptor 44 antagonist	PubMed PubMed

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9	-	5000-9400	-	-	-
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	7000-34000	-	-	-
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor	-	2-20	-	3-3	-

Cross References

Resources	Reference
ChEMBL	CHEMBL561132
FDA SRS	X0LHZ71TLK
PubChem	45268455
SureChEMBL	SCHEMBL2186905
ZINC	ZINC000034804182

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