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VBIT-4

CAT: 0013-GTR19205335-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205335-01Size:1 mg
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Description
VBIT-4 is a small molecule inhibitor of VDAC1 oligomerization with a Kd of 17 μM. It is a research tool for studying apoptosis in models of neurodegenerative and cardiovascular diseases, showing therapeutic potential in both in vitro and in vivo experimental systems.
CAS Number
2086257-77-2
Product Name Alternative
VBIT 4, VBIT4, VBIT-4, VDAC1
Field of Research
Pharmacology & Drug Discovery
Purity
99.59% (May vary between batches)
Solubility
DMSO:245 mg/mL (535.09 mM) ;5% DMSO+40% PEG300+5% Tween 80+50% Saline:2 mg/mL (4.37 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:4.5 mg/mL (9.83 mM)
Smiles
C (CC (NC1=CC=C (Cl) C=C1) =O) (CO) N2CCN (CC2) C3=CC=C (OC (F) (F) F) C=C3
Molecular Formula
C21H23ClF3N3O3
Molecular Weight
457.87
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(4-chlorophenyl)-4-hydroxy-3-(4-(4-(trifluoromethoxy)phenyl)piperazin-1-yl)butanamide
CAS Number2086257-77-2
PubChem CID126697666
IUPAC NameN-(4-chlorophenyl)-4-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide
Molecular FormulaC21H23ClF3N3O3
Molecular Weight457.9
XLogP3.9
Topological Polar Surface Area65
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity560
SMILES
C1CN(CCN1C2=CC=C(C=C2)OC(F)(F)F)C(CC(=O)NC3=CC=C(C=C3)Cl)CO
InChI
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)
InChIKey
QYSQXVAEFPWMEM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-chlorophenyl)-4-hydroxy-3-(4-(4-(trifluoromethoxy)phenyl)piperazin-1-yl)butanamide
CAS: 2086257-77-2
CID: 126697666
Formula: C21H23ClF3N3O3
MW: 457.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight457.9
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass457.1380038
Monoisotopic Mass457.1380038
Topological Polar Surface Area65 Ų
Heavy Atom Count31
Formal Charge0
Complexity560
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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