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MK-0686

CAT: 0013-GTR19193522-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19193522-04Size:25 mg
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Description
MK-0686 is a small molecule, orally bioavailable antagonist of the bradykinin B1 receptor, exhibiting anti-inflammatory potential. It is utilized in research to investigate B1 receptor function in inflammatory and neuropathic pain models, both in vitro and in vivo.
CAS Number
578727-68-1
Product Name Alternative
MK 0686, MK0686, MK-0686, Bradykinin Receptor, BradykininReceptor
Field of Research
Pharmacology & Drug Discovery
Purity
99.56% (May vary between batches)
Solubility
DMSO:50 mg/mL (102.7 mM)
Smiles
C (N[C@H] (C) C1=C (F) C=C (C=C1) C2=C (C (OC) =O) C (Cl) =CC=C2) (=O) C3 (NC (C (F) (F) F) =O) CC3
Molecular Formula
C22H19ClF4N2O4
Molecular Weight
486.84
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mk-0686

MK0686 has been used in trials studying the treatment of Osteoarthritis, Pain, Postoperative, and Neuralgia, Postherpetic.

CAS Number578727-68-1
PubChem CID16102897
IUPAC Namemethyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
Molecular FormulaC22H19ClF4N2O4
Molecular Weight486.8
XLogP4.5
Topological Polar Surface Area84.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity761
SMILES
C[C@H](C1=C(C=C(C=C1)C2=C(C(=CC=C2)Cl)C(=O)OC)F)NC(=O)C3(CC3)NC(=O)C(F)(F)F
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
InChIKey
WZZIQHIQMWJNLU-LLVKDONJSA-N
Chemical Structure
2D Structure
2D structure of Mk-0686
CAS: 578727-68-1
CID: 16102897
Formula: C22H19ClF4N2O4
MW: 486.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.8
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass486.0969474
Monoisotopic Mass486.0969474
Topological Polar Surface Area84.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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