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Darapladib

CAT: 0926-FD158540-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-FD158540-02Size:50 mg
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CAS Number
356057-34-6
Synonyms
N-[2- (Diethylamino) ethyl]-2-[[ (4-fluorophenyl) methyl]thio]-4,5,6,7-tetrahydro-4-oxo-N-[[4'- (trifluoromethyl) [1 ,1'-biphenyl]-4-yl]me thyl]-1H-cyclopentapyrimidine-1-acetamide
MDL Number
MFCD18251452
Smiles
CCN (CC) CCN (CC1=CC=C (C=C1) C2=CC=C (C=C2) C (F) (F) F) C (=O) CN3C4=C (CCC4) C (=O) N=C3SCC5=CC=C (C=C5) F
Molecular Formula
C36H38F4N4O2S
Molecular Weight
666.77 g/mol
Controlled
No

Chemical Information

Darapladib

Darapladib is a substituted pyrimidone with inhibitory activity towards lipoprotein-associated phospholipase-A2 (Lp-PLA2), an important regulator of lipid metabolism and inflammation that circulates with lipoprotein particles and is carried into the arterial wall with low-density lipoprotein particles during the progression of atherosclerosis.

CAS Number356057-34-6
PubChem CID9939609
IUPAC NameN-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
Molecular FormulaC36H38F4N4O2S
Molecular Weight666.8
XLogP7
Topological Polar Surface Area81.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Heavy Atom Count47
Formal Charge0
Complexity1120
SMILES
CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C4=C(CCC4)C(=O)N=C3SCC5=CC=C(C=C5)F
InChI
InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
InChIKey
WDPFJWLDPVQCAJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Darapladib
CAS: 356057-34-6
CID: 9939609
Formula: C36H38F4N4O2S
MW: 666.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight666.8
XLogP37
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count13
Exact Mass666.26516029
Monoisotopic Mass666.26516029
Topological Polar Surface Area81.5 Ų
Heavy Atom Count47
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A3349-5.1Darapladib

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