Anacetrapib - Moligand™, ≥98% , Cholesteryl ester transfer protein inhibitor, CAS No.875446-37-0, Cholesteryl ester transfer protein inhibitor

CAS: 875446-37-0 Cat. No.: A127068 Molecular Weight: 637.51 EC Number: 810-468-5

GRADE & PURITY Moligand™, ≥98%

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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.
A potent and selective CETP inhibitor.

Specifications

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

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

Purity

≥98%

Product Properties

• ALogP: 8.8

Names and Identifiers

• Canonical 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
• 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
• InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
• 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
• 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=

Taxonomic Classification

Taxonomy Tree

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

• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CETP Tchem Cholesteryl ester transfer protein (12 Activities)

Discover Target: CETP

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CETP Tchem Cholesteryl ester transfer protein (2422 Activities)

Discover Target: CETP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NCI-H295R (47 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver (3974 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cavia porcellus (23802 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Syrian golden hamster (1610 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hamster (598 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasma (328 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Serum (58 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Kidney (1278 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Muscle (539 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

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