CKD-519 - ≥99% , Cholesteryl ester transfer protein inhibitor, CAS No.1402796-27-3, Cholesteryl ester transfer protein inhibitor

CAS: 1402796-27-3 Cat. No.: C651033 Molecular Weight: 601.60 PubChem CID: 70674853

GRADE & PURITY ≥99%

Synonyms

CKD-519 | DB15437 | Rocacetrapib [INN] | GBHPDJQHZADVAA-SOKVYYICSA-N | UNII-K9SP3L3YQP | 2-Oxazolidinone, 5-(3,5-bis(trifluoromethyl)phenyl)-3-((2-(4-fluoro-2-methoxy-5-(1-methylethyl)phenyl)-5,5-dimethyl-1-cyclohexen-1-yl)methyl)-4-methyl-, (4S,5R)- | 14

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CKD-519 is a selective and potent cholesteryl ester transfer protein (CETP) inhibitor, which inhibits CETP-mediated transfer of cholesteryl ester in human serum with an IC 50 of 2.3 nM

Form:Solid

IC50& Target:IC50: 2.3 nM (Cholesteryl ester transfer protein)

Specifications

Synonyms

CKD-519 | DB15437 | Rocacetrapib [INN] | GBHPDJQHZADVAA-SOKVYYICSA-N | UNII-K9SP3L3YQP | 2-Oxazolidinone, 5-(3, 5-bis(trifluoromethyl)phenyl)-3-((2-(4-fluoro-2-methoxy-5-(1-methylethyl)phenyl)-5, 5-dimethyl-1-cyclohexen-1-yl)methyl)-4-methyl-, (4S, 5R)- | 14

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

CKD-519 is a selective and potent cholesteryl ester transfer protein (CETP) inhibitor, which inhibits CETP-mediated transfer of cholesteryl ester in human serum with an IC 50 of 2.3 nM.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Mechanism of action

Cholesteryl ester transfer protein inhibitor

Purity

≥99%

Product Properties

• ALogP: 8.2

Names and Identifiers

• Canonical Smiles: CC1C(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
• 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
• InChIKey: GBHPDJQHZADVAA-SOKVYYICSA-N
• 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
• Isomeric 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
• Alternate CAS: 1402796-27-3
• PubChem CID: 70674853
• MeSH Entry Terms: CKD-519
• Molecular Weight: 601.60

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenylpropanes Cumenes Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Fluorobenzenes Oxazolidinones Aryl fluorides Carbamate esters Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Cumene - Phenylpropane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Oxazolidinone - Oxazolidine - Carbamic acid ester - Organoheterocyclic compound - Ether - Oxacycle - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO : 66.67 mg/mL (110.82 mM; Need ultrasonic)
• Molecular Weight: 601.600 g/mol
• XLogP3: 8.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 601.243 Da
• Monoisotopic Mass: 601.243 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 985.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1