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 Summenformel: C₃₂H₃₁F₉N₄O₅ Molekulargewicht: 722.6 EG-Nummer: 956-870-5 PubChem CID: 11498596

QUALITÄT & REINHEIT 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

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

Moligand™, ≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Cholesteryl ester transfer protein inhibitor

Reinheit

≥98%

Produkteigenschaften

ALogP

7.4

Namen und Kennungen

Pubchem Sid

528768713

Kanonisches Lächeln

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

Isomere 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

Molekulargewicht

722.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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