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 Molecular Weight: 722.6 EC Number: 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

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

Specifications & Purity

Moligand™, ≥98%

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: 7.4

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 722.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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