obicetrapib - Moligand™, ≥98% , Cholesteryl ester transfer protein inhibitor, CAS No.866399-87-3, Cholesteryl ester transfer protein inhibitor

CAS: 866399-87-3 Cat. No.: O612453 Formule: C₃₂H₃₁F₉N₄O₅ Poids moléculaire: 722.6 Numéro CE: 956-870-5 PubChem CID: 11498596

GRADE & PURITY Moligand™, ≥98%

Synonyms

OBICETRAPIB [WHO-DD] | EX-A6112 | 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid | HY-18778 | Obicetrapib (AMG-899,TA-8995) | SCHEMBL170

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

OBICETRAPIB [WHO-DD] | EX-A6112 | 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid | HY-18778 | Obicetrapib (AMG-899,TA-8995) | SCHEMBL170

Spécifications et pureté

Moligand™, ≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Mécanisme d'action

Cholesteryl ester transfer protein inhibitor

Pureté

≥98%

Propriétés du produit

• ALogP: 7.4

Noms et identifiants

• Pubchem Sid: 528768713
• Sourires canoniques: CC[C@@H]1C[C@@H](c2c(N1C(=O)OCC)ccc(c2)C(F)(F)F)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ncc(cn1)OCCCC(=O)O
• IUPAC Name: 4-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,4S)-1-ethoxycarbonyl-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
• InChIKey: NRWORBQAOQVYBJ-GJZUVCINSA-N
• INCHI: 1S/C32H31F9N4O5/c1-3-22-14-26(24-13-19(30(33,34)35)7-8-25(24)45(22)29(48)49-4-2)44(28-42-15-23(16-43-28)50-9-5-6-27(46)47)17-18-10-20(31(36,37)38)12-21(11-18)32(39,40)41/h7-8,10-13,15-16,22,26H,3-6,9,14,17H2,1-2H3,(H,46,47)/t22-,26+/m1/s1
• Isomères SMILES: CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=NC=C(C=N4)OCCCC(=O)O
• PubChem CID: 11498596
• Poids moléculaire: 722.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Hydroquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Trifluoromethylbenzenes Dialkylarylamines Benzylamines Aminopyrimidines and derivatives Alkyl aryl ethers Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinoline - Trifluoromethylbenzene - Benzylamine - Dialkylarylamine - Aminopyrimidine - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Carbamic acid ester - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 722.600 g/mol
• XLogP3: 7.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 12
• Exact Mass: 722.215 Da
• Monoisotopic Mass: 722.215 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1100.000
• 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