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PAC-1

CAT: 0127-BUP13656-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP13656-04Size:100 mg
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CAS Number
315183-21-2
Synonyms
Procaspase activating compound 1
Purity
=95%
Smiles
Oc1c(CC=C)cccc1\C=N\NC(=O)CN1CCN(Cc2ccccc2)CC1

Chemical Information

Pac-1

Pac-1 is procaspase Activating Compound-1 VO-100 is an orally bioavailable procaspase activating compound-1 (PAC-1), with potential proapoptotic and antineoplastic activities. Upon administration, VO-100 binds to and forms a chelating complex with zinc (Zn) ions inside cells, which prevents the binding of Zn ions to procaspase-3 (PC3) and abrogates the Zn-mediated inhibition of PC3. This allows for the proteolytic autoactivation of PC3 into the active form caspase-3. This results in the selective caspase-3-mediated induction of apoptosis and cell death in cancer cells. In addition, VO-100 is able to cross the blood-brain-barrier (BBB). PC3, a Zn-inhibited proenzyme, is upregulated in a variety of cancer cell types, while its expression is minimal in normal healthy cells.

CAS Number315183-21-2
PubChem CID135421197
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
Molecular FormulaC23H28N4O2
Molecular Weight392.5
XLogP3.3
Topological Polar Surface Area68.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity539
SMILES
C=CCC1=C(C(=CC=C1)/C=N/NC(=O)CN2CCN(CC2)CC3=CC=CC=C3)O
InChI
InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+
InChIKey
YQNRVGJCPCNMKT-LFVJCYFKSA-N
Chemical Structure
2D Structure
2D structure of Pac-1
CAS: 315183-21-2
CID: 135421197
Formula: C23H28N4O2
MW: 392.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass392.22122615
Monoisotopic Mass392.22122615
Topological Polar Surface Area68.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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