MK0686

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: M310323W0U

Structure
InChI Key WZZIQHIQMWJNLU-LLVKDONJSA-N
Smile 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

Action Mechanism of Action Reference
ANTAGONIST Bradykinin B1 receptor 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
- 2 - 0-2 -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Osteoarthritis 2 D010003 ClinicalTrials
Pain 2 D010146 ClinicalTrials
Neuralgia, Postherpetic 2 D051474 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL232943
DrugBank DB12563
EPA CompTox DTXSID20206587
FDA SRS M310323W0U
SureChEMBL SCHEMBL6183541
ZINC ZINC000028822397
CONTENTS