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MK-0812

CAT: 0931-TQ0182-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TQ0182-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
624733-88-6
Target
CCR
Related Pathways
Microbiology/Virology, GPCR/G Protein, Immunology/Inflammation
Bioactivity
MK-0812 is a dual antagonist of the CCR2 and CCR5 receptors that can alleviate adipose inflammation in ob/ob mice.
Smiles
C(=O)([C@]1([C@H](C)C)C[C@H](N[C@@H]2[C@H](OC)COCC2)CC1)N3CC=4C(CC3)=NC=C(C(F)(F)F)C4
Molecular Formula
C24H34F3N3O3
Molecular Weight
469.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

MK-0812

MK0812 has been used in trials studying the treatment of Relapsing-Remitting Multiple Sclerosis.

CAS Number624733-88-6
PubChem CID11180808
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
Molecular FormulaC24H34F3N3O3
Molecular Weight469.5
XLogP2.7
Topological Polar Surface Area63.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity692
SMILES
CC(C)[C@@]1(CC[C@H](C1)N[C@H]2CCOC[C@H]2OC)C(=O)N3CCC4=C(C3)C=C(C=N4)C(F)(F)F
InChI
InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1
InChIKey
MTMDXAIUENDNDL-RJSMDTJLSA-N
Chemical Structure
2D Structure
2D structure of MK-0812
CAS: 624733-88-6
CID: 11180808
Formula: C24H34F3N3O3
MW: 469.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.5
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass469.25522644
Monoisotopic Mass469.25522644
Topological Polar Surface Area63.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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