Evacetrapib (LY2484595) - Moligand™, ≥98% , Cholesteryl ester transfer protein inhibitor, CAS No.1186486-62-3, Cholesteryl ester transfer protein inhibitor

CAS: 1186486-62-3 Cat. No.: E128064 Molecular Weight: 638.65 EC Number: 800-517-9

GRADE & PURITY Moligand™, ≥98%

Synonyms

Trans-4-(((5S)-5-(((3,5-bis(trifluoromethyl)phenyl)methyl)(2-methyl-2H-tetrazol-5- yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzazepin-1-yl)methyl) cyclohexanecarboxylic acid | Q553129 | 2-pyridine-carboxaldehyde | 4-trans-(((S)-5-((3,5-Bis(trifluorom

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Evacetrapib (LY2484595) is a potent and selective inhibitor of CETP with IC50 of 5.5 nM, elevates HDL cholesterol without increases in aldosterone or blood pressure.

Specifications

Synonyms

Trans-4-(((5S)-5-(((3, 5-bis(trifluoromethyl)phenyl)methyl)(2-methyl-2H-tetrazol-5- yl)amino)-7, 9-dimethyl-2, 3, 4, 5-tetrahydro-1H-benzazepin-1-yl)methyl) cyclohexanecarboxylic acid | Q553129 | 2-pyridine-carboxaldehyde | 4-trans-(((S)-5-((3, 5-Bis(trifluorom

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Evacetrapib (LY2484595) inhibits human plasma CETP protein with IC50 of 26 nM. Evacetrapib (LY2484595) (< 10 μM) does not induce aldosterone or cortisol synthesis in H295R cells. Evacetrapib (LY2484595) (30 mg/kg, orally) results in 98.4%, 98.6%, and 18.4

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: 7.7

Names and Identifiers

• Canonical Smiles: CC1=CC(=C2C(=C1)C(CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)C
• IUPAC Name: 4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid
• InChIKey: IHIUGIVXARLYHP-UXNJHFGPSA-N
• INCHI: 1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20?,22?,26-/m0/s1
• Isomeric SMILES: CC1=CC(=C2C(=C1)[C@H](CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)C
• Molecular Weight: 638.65
• Reaxy-Rn: 38962088
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38962088&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Trifluoromethylbenzenes Benzylamines Dialkylarylamines Aralkylamines Azepines Heteroaromatic compounds Tetrazoles Amino acids Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organofluorides Carbonyl compounds Alkyl fluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Trifluoromethylbenzene - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Benzylamine - Azepine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Tetrazole - Amino acid or derivatives - Amino acid - Tertiary amine - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Alkyl halide - Carbonyl group - Organooxygen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
• 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 (2422 Activities)

Discover Target: CETP

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

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

Mus musculus (284745 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

SARS-CoV-2 (38078 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: DMSO 12.8 mg/mL Water <1 mg/mL Ethanol 12.8 mg/mL
• Molecular Weight: 638.600 g/mol
• XLogP3: 7.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 7
• Exact Mass: 638.28 Da
• Monoisotopic Mass: 638.28 Da
• Topological Polar Surface Area: 87.400 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 973.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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