MK-7246

Search structure
Synonyms:
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 - - -
Enzyme Hydrolase
- - - - 10.55
Enzyme
- 5000-9400 - - 10.55
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - -
Ion channel Ligand-gated ion channel GABA-A receptor
- - - 1115 22.38-27.72
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Opioid receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Prostanoid receptor
- 2.2-20 - 2.5-2.5 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 10000-10000 12.72
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 3746-3981.07 12.3
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - -
Membrane receptor
- 2.2-20 - 2.5-2.5
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 8692 - 283-373 23.76

Cross References

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