VTP 27999 trifluoroacetato - Moligand™, ≥97%(HPLC) , CAS No.1013937-63-7

CAS: 1013937-63-7 Cat. No.: V286632 Peso molecular: 639.1 PubChem CID: 121513870

GRADE & PURITY Moligand™, ≥97%(HPLC)

Synonyms

MethylN-[2-[(R)-(3-Chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]amino]carbonyl]-3-piperidinyl]methoxy]ethyl]carbamate trifluoroacetate

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

MethylN-[2-[(R)-(3-Chlorophenyl)[(3R)-1-[[[(2S)-2-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propyl]amino]carbonyl]-3-piperidinyl]methoxy]ethyl]carbamate trifluoroacetate

Especificaciones y pureza

Moligand™, ≥97%(HPLC)

Mecanismos bioquímicos y fisiológicos

Inhibidor altamente potente y selectivo de la renina (IC50= 0, 47 nM). Presenta una selectividad >1000 veces superior a las dianas relacionadas y no relacionadas. Bloquea la fosforilación ERK1/2 estimulada por la renina en células musculares lisas vascular

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Pureza

≥97%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504772956
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772956
• Sonrisas canónicas: CNC(CC1CCCOC1)CNC(=O)N2CCCC(C2)C(C3=CC(=CC=C3)Cl)OCCNC(=O)OC.C(=O)(C(F)(F)F)O
• IUPAC Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate;2,2,2-trifluoroacetic acid
• InChIKey: SYWYSVAEGXHOJO-VIEYARBJSA-N
• INCHI: 1S/C26H41ClN4O5.C2HF3O2/c1-28-23(14-19-6-5-12-35-18-19)16-30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2;3-2(4,5)1(6)7/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32);(H,6,7)/t19-,21-,23+,24+;/m1./s1
• PubChem CID: 121513870
• Peso molecular: 639.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: Benzylethers Chlorobenzenes Oxanes Aryl chlorides Methylcarbamates Alpha-halocarboxylic acids Ureas Oxacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Piperidinecarboxamide - 1-piperidinecarboxamide - Benzylether - Halobenzene - Chlorobenzene - Benzenoid - Oxane - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Methylcarbamate - Carbamic acid ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid - Urea - Oxacycle - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional group.
• 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

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 63.91, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 63.91, Max Conc. mM: 100
• Sensibilidad: heat&Moisture sensitive
• Peso molecular: 639.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 12
• Exact Mass: 638.269 Da
• Monoisotopic Mass: 638.269 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 43
• Formal Charge: 0
• Complexity: 756.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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: 2

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