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PAC 1

CAT: 0926-FP15826-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FP15826-01Size:10 mg
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CAS Number
315183-21-2
Synonyms
4- (Phenylmethyl) -1-piperazineacetic acid [[2-hydroxy-3- (2-propenyl) phenyl]methylene]hydrazide
MDL Number
MFCD03302441
Smiles
C=CCC1=C (C (=CC=C1) /C=N/NC (=O) CN2CCN (CC2) CC3=CC=CC=C3) O
Molecular Formula
C23H28N4O2
Molecular Weight
392.49 g/mol
Controlled
No

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
Loading 3D structure...
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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