MK0686

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Synonyms
Status
Molecule Category Free-form
UNII M310323W0U
EPA CompTox DTXSID20206587

Structure

InChI Key WZZIQHIQMWJNLU-LLVKDONJSA-N
Smiles COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChI
InChI=1S/C22H19ClF4N2O4/c1-11(28-19(31)21(8-9-21)29-20(32)22(25,26)27)13-7-6-12(10-16(13)24)14-4-3-5-15(23)17(14)18(30)33-2/h3-7,10-11H,8-9H2,1-2H3,(H,28,31)(H,29,32)/t11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H19ClF4N2O4
Molecular Weight 486.85
AlogP 4.32
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 84.5
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Bradykinin B1 receptor antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Bradykinin receptor
- 1.52 - 0.44-7.3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1.52 - 0.44-0.44 -
Macaca mulatta
- - - 2 -
Oryctolagus cuniculus
- - - 7.3 -

Target Conservation

Protein: Bradykinin B1 receptor
Description: B1 bradykinin receptor
Organism : Homo sapiens
P46663 ENSG00000100739

Cross References

Resources Reference
ChEMBL CHEMBL232943
DrugBank DB12563
FDA SRS M310323W0U
SureChEMBL SCHEMBL6183541
ZINC ZINC000028822397
CONTENTS