VBIT-4 - 10mM in DMSO , CAS No.2086257-77-2

CAS: 2086257-77-2 Cat. No.: V422527 Formula: C₂₁H₂₃ClF₃N₃O₃ Molecular Weight: 457.87 EC Number: 829-870-7 PubChem CID: 126697666

GRADE & PURITY 10mM in DMSO

Synonyms

N-(4-chlorophenyl)-4-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide | SCHEMBL18641899 | Z2074895470 | EX-A5330 | N-(4-chlorophenyl)-4-hydroxy-3-{4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl}butanamide | QYSQXVAEFPWMEM-UHFFFAOYSA-N | EN

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

VBIT-4 VBIT-4 is a voltage-dependent anion channel (VDAC) oligomerization inhibitor that decreases mitochondrial DNA (mtDNA) release, type I interferon (IFN) signaling, neutrophil extracellular traps, and disease severity in a mouse model of systemic lupus erythematosus.

Targets

VDAC ; mtDNA ; IFN

Specifications

Synonyms

N-(4-chlorophenyl)-4-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide | SCHEMBL18641899 | Z2074895470 | EX-A5330 | N-(4-chlorophenyl)-4-hydroxy-3-{4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl}butanamide | QYSQXVAEFPWMEM-UHFFFAOYSA-N | EN

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

VBIT-4 is a voltage-dependent anion channel (VDAC) oligomerization inhibitor that decreases mitochondrial DNA (mtDNA) release, type I interferon (IFN) signaling, neutrophil extracellular traps, and disease severity in a mouse model of systemic lupus eryth

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

Pubchem Sid

528767615

Canonical Smiles

C1CN(CCN1C2=CC=C(C=C2)OC(F)(F)F)C(CC(=O)NC3=CC=C(C=C3)Cl)CO

IUPAC Name

N-(4-chlorophenyl)-4-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide

InChIKey

QYSQXVAEFPWMEM-UHFFFAOYSA-N

INCHI

1S/C21H23ClF3N3O3/c22-15-1-3-16(4-2-15)26-20(30)13-18(14-29)28-11-9-27(10-12-28)17-5-7-19(8-6-17)31-21(23,24)25/h1-8,18,29H,9-14H2,(H,26,30)

Isomeric SMILES

C1CN(CCN1C2=CC=C(C=C2)OC(F)(F)F)C(CC(=O)NC3=CC=C(C=C3)Cl)CO

PubChem CID

126697666

Molecular Weight

457.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Anilides Phenoxy compounds Phenol ethers N-arylamides Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Chlorobenzenes N-acyl amines Trihalomethanes Trialkylamines Amino acids and derivatives Vinyl chlorides Enamines Chloroalkenes Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Alcohols and polyols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Anilide - Phenoxy compound - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Tertiary aliphatic/aromatic amine - Phenol ether - N-alkylpiperazine - Halobenzene - Chlorobenzene - Fatty acyl - Benzenoid - N-acyl-amine - Fatty amide - Monocyclic benzene moiety - Trihalomethane - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Enamine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine 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

Chemical and Physical Properties

• Molecular Weight: 457.900 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 457.138 Da
• Monoisotopic Mass: 457.138 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 560.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1