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Anacetrapib - ≥98%, high purity , Cholesteryl ester transfer protein inhibitor, CAS No.875446-37-0, Cholesteryl ester transfer protein inhibitor
Basic Description
Synonyms
Anacetrapib - MK-0859 | s2748 | KBio3_001100 | MLS006010190 | A24886 | BDBM50348228 | STL554443 | Anacetrapib (JAN/USAN) | Anacetrapib [USAN] | SCHEMBL570008 | AS-19552 | (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-5'isopropyl-2'-methoxy-4-(t
Specifications & Purity
Moligand™, ≥98%
Biochemical and Physiological Mechanisms
Anacetrapib is a potent and selective CETP inhibitor for rhCETP and C13S CETP mutants with IC50 of 7.9 nM and 11.8 nM, respectively.
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Cholesteryl ester transfer protein inhibitor
Product Description
Anacetrapib (MK0859) is a potent, selective, reversible rhCETP and mutant CETP(C13S) inhibitor with IC50 of 7.9 nM and 11.8 nM, increases HDL-C and decreases LDL-C, does not increase aldosterone or blood pressure. Phase 3.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Biphenyls and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Biphenyls and derivatives
Alternative Parents
Trifluoromethylbenzenes 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
Biphenyl - Trifluoromethylbenzene - Cumene - Phenylpropane - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Oxazolidinone - Carbamic acid ester - Oxazolidine - Organoheterocyclic compound - Ether - Oxacycle - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
INCHI
InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
InChIKey
MZZLGJHLQGUVPN-HAWMADMCSA-N
Smiles
CC1C(OC(=O)N1CC2=C(C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3OC)F)C(C)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
Isomeric SMILES
C[C@H]1[C@H](OC(=O)N1CC2=C(C=CC(=C2)C(F)(F)F)C3=CC(=C(C=C3OC)F)C(C)C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
Molecular Weight
637.51
Reaxy-Rn
43874221
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=43874221&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
127 mg/mL in DMSO <1 mg/mL in Water 127 mg/mL in Ethanol.
Molecular Weight
637.500 g/mol
XLogP3
8.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
13
Rotatable Bond Count
6
Exact Mass
637.167 Da
Monoisotopic Mass
637.167 Da
Topological Polar Surface Area
38.800 Ų
Heavy Atom Count
44
Formal Charge
0
Complexity
964.000
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
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D1903075