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CKD-519

CAT: 0013-GTR19203487-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19203487-02Size:50 mg
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Description
CKD-519 is a potent and selective cholesteryl ester transfer protein (CETP) inhibitor, demonstrating an IC50 of 2.3 nM in human serum. This small molecule is a valuable research tool for studying lipid metabolism and atherosclerosis in both in vitro and in vivo experimental models.
CAS Number
1402796-27-3
Field of Research
Metabolism Research
Smiles
O (C) C1=C (C=C (C (C) C) C (F) =C1) C2=C (CN3[C@@H] (C) [C@H] (OC3=O) C4=CC (C (F) (F) F) =CC (C (F) (F) F) =C4) CC (C) (C) CC2
Molecular Formula
C31H34F7NO3
Molecular Weight
601.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rocacetrapib

Rocacetrapib is under investigation in clinical trial NCT02156544 (Study to Investigate the Safety/Tolerability and Pharmacokinetics/Pharmacodynamics of CKD-519).

CAS Number1402796-27-3
PubChem CID70674853
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
Molecular FormulaC31H34F7NO3
Molecular Weight601.6
XLogP8.2
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count42
Formal Charge0
Complexity985
SMILES
C[C@H]1[C@H](OC(=O)N1CC2=C(CCC(C2)(C)C)C3=CC(=C(C=C3OC)F)C(C)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C31H34F7NO3/c1-16(2)23-12-24(26(41-6)13-25(23)32)22-7-8-29(4,5)14-19(22)15-39-17(3)27(42-28(39)40)18-9-20(30(33,34)35)11-21(10-18)31(36,37)38/h9-13,16-17,27H,7-8,14-15H2,1-6H3/t17-,27-/m0/s1
InChIKey
GBHPDJQHZADVAA-SOKVYYICSA-N
Chemical Structure
2D Structure
2D structure of Rocacetrapib
CAS: 1402796-27-3
CID: 70674853
Formula: C31H34F7NO3
MW: 601.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.6
XLogP38.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass601.24269108
Monoisotopic Mass601.24269108
Topological Polar Surface Area38.8 Ų
Heavy Atom Count42
Formal Charge0
Complexity985
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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