CP-346086 - Moligand™,≥99% , CAS No.186390-48-7

CAS: 186390-48-7 Cat. No.: C649049 Molecular Weight: 477.48

GRADE & PURITY Moligand™, ≥99%

Synonyms

CP346086Dihydrate | 4′-Trifluoromethyl-biphenyl-2-carboxylicacid[2-(2H-[1,2,4]triazol-3-ylmethyl)-1,2,3,4-tetrahydro-isoquinolin-6-yl]amidedihydrate | CP346086 | N-[2-(1H-1,2,4-Triazol-5-ylmethyl)-1,2,3,4-tetrahydro-6-isoquinolinyl]-4'-(trifluoromethyl)-2

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CP-346086 is a microsomal triglyceride transfer protein (MTP) inhibitor, with an IC50 of 2.0 nM for human and rodent MTP. CP-346086 can lower plasma cholesterol and triglycerides in vivo.

Specifications

Synonyms

CP346086Dihydrate | 4′-Trifluoromethyl-biphenyl-2-carboxylicacid[2-(2H-[1, 2, 4]triazol-3-ylmethyl)-1, 2, 3, 4-tetrahydro-isoquinolin-6-yl]amidedihydrate | CP346086 | N-[2-(1H-1, 2, 4-Triazol-5-ylmethyl)-1, 2, 3, 4-tetrahydro-6-isoquinolinyl]-4'-(trifluoromethyl)-2

Specifications & Purity

Moligand™, ≥99%

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™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN(CC2=C1C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)CC5=NC=NN5
• IUPAC Name: N-[2-(1H-1,2,4-triazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• InChIKey: WNDIAFXQKOHFLV-UHFFFAOYSA-N
• INCHI: 1S/C26H22F3N5O/c27-26(28,29)20-8-5-17(6-9-20)22-3-1-2-4-23(22)25(35)32-21-10-7-19-14-34(12-11-18(19)13-21)15-24-30-16-31-33-24/h1-10,13,16H,11-12,14-15H2,(H,32,35)(H,30,31,33)
• Isomeric SMILES: C1CN(CC2=C1C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)CC5=NC=NN5
• Alternate CAS: 1262769-98-1
• Molecular Weight: 477.48

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 Tetrahydroisoquinolines Benzamides Benzoyl derivatives Aralkylamines Triazoles Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Azacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Trifluoromethylbenzene - Tetrahydroisoquinoline - Benzamide - Benzoic acid or derivatives - Benzoyl - Aralkylamine - Azole - Heteroaromatic compound - 1,2,4-triazole - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Organooxygen compound - Amine - Aromatic heteropolycyclic 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (209.43 mM; Need ultrasonic)
• Molecular Weight: 477.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 477.178 Da
• Monoisotopic Mass: 477.178 Da
• Topological Polar Surface Area: 73.900 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 714.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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