Vofopitant dihydrochloride - ≥99% , CAS No.168266-51-1

CAS: 168266-51-1 Cat. No.: V650320 Molecular Weight: 505.36 EC Number: 800-326-0 PubChem CID: 6918330

GRADE & PURITY ≥99%

Synonyms

(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine dihydrochloride | HY-12143 | [2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)benzyl]-([2S,3S]-2-phenylpiperidin-3yl)amine dihydrochloride | VOFOPITANT DIHYDRO

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Vofopitant dihydrochloride (GR 205171A) is a potent, selective and orally available tachykinin neurokinin 1(NK1) receptor antagonist, inhibits [ 3 H]SP binding to the NK1 receptor with pK i values of 9.5 and 10.6 in rat and human membranes respectively, acts as a potential broad-spectrum anti-emetic agent

Form:Solid

IC50& Target:pKi: 9.5 (NK1, rat), 10.6 (NK1, human)

Specifications

Synonyms

(2S, 3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine dihydrochloride | HY-12143 | [2-methoxy-5-(5-trifluoromethyl-tetrazol-1-yl)benzyl]-([2S, 3S]-2-phenylpiperidin-3yl)amine dihydrochloride | VOFOPITANT DIHYDRO

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Vofopitant dihydrochloride (GR 205171A) is a potent, selective and orally available tachykinin neurokinin 1(NK1) receptor antagonist, inhibits [ 3 H]SP binding to the NK1 receptor with pK i values of 9.5 and 10.6 in rat and human membranes respectively,

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CNC3CCCNC3C4=CC=CC=C4.Cl.Cl
• IUPAC Name: (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
• InChIKey: YVNRXILPJNISEM-FFUVTKDNSA-N
• INCHI: 1S/C21H23F3N6O.2ClH/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3;2*1H/t17-,19-;;/m0../s1
• Isomeric SMILES: COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4.Cl.Cl
• Alternate CAS: 168266-51-1
• PubChem CID: 6918330
• MeSH Entry Terms: GR205171A;substance P (6-11), Tyr(6)-D-Phe(7)-D-His(9)-;Tyr(6)-D-Phe(7)-D-His(9)-substance P (6-11)
• Molecular Weight: 505.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenyltetrazoles and derivatives Methoxyanilines Phenylmethylamines Phenoxy compounds Anisoles Methoxybenzenes Benzylamines Alkyl aryl ethers Aminopiperidines Aralkylamines Heteroaromatic compounds Azacyclic compounds Dialkylamines Hydrochlorides Alkyl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Phenyltetrazole - Methoxyaniline - Phenoxy compound - Anisole - Benzylamine - Phenol ether - Methoxybenzene - Phenylmethylamine - Alkyl aryl ether - 3-aminopiperidine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tetrazole - Azole - Heteroaromatic compound - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Alkyl halide - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl 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

Associated Targets(Human)

TACR1 Tclin Substance-P receptor (2 Activities)

Discover Target: TACR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O : 33.33 mg/mL (65.95 mM; Need ultrasonic) DMSO : 33.33 mg/mL (65.95 mM; Need ultrasonic)
• Molecular Weight: 505.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 504.142 Da
• Monoisotopic Mass: 504.142 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 562.000
• 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: 3

XLogP3