MK-0686

CAT: 0931-T33421-06Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T33421-06Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

578727-68-1

Target

Bradykinin Receptor

Related Pathways

GPCR/G Protein

Purity

0.9988

Bioactivity

MK-0686 is an orally available bradykinin B1 receptor antagonist with potential anti-inflammatory activity.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Mk-0686

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

CAS Number	578727-68-1
PubChem CID	16102897
IUPAC Name	methyl 2-chloro-6-[3-fluoro-4-[(1R)-1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]ethyl]phenyl]benzoate
Molecular Formula	C22H19ClF4N2O4
Molecular Weight	486.8
XLogP	4.5
Topological Polar Surface Area	84.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	33
Formal Charge	0
Complexity	761

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

CAS: 578727-68-1

CID: 16102897

Formula: C22H19ClF4N2O4

MW: 486.8

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	486.8
XLogP3	4.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	486.0969474
Monoisotopic Mass	486.0969474
Topological Polar Surface Area	84.5 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	761
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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HY-15042-01	MK 0686
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BA5198-1	MK-5046
A3618-5.1	MK-5172

MK-0686

Chemical Information

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