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PHA-680626

CAT: 0931-T69296-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T69296-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
398493-74-8
Target
Bcr-Abl, Aurora Kinase, Apoptosis, c-Myc, Histone Methyltransferase, Others
Related Pathways
Cell Cycle/Checkpoint, Others, Chromatin/Epigenetic, Cytoskeletal Signaling, Tyrosine Kinase/Adaptors, Angiogenesis, Apoptosis
Bioactivity
PHA-680626 is a potent and selective PLK inhibitor. PHA-680626 exhibits anti-proliferative and pro-apoptotic activity on Imatinib-resistant chronic myeloid leukemia cell lines and primary CD34+ cells by inhibition of both Bcr-Abl tyrosine kinase and Aurora kinases. PHA-680626 inhibits Plk1 (IC50 = 0.53 μM), Plk2 (IC50 = 0.07 μM) and Plk3 (IC50 = 1.61 μM) .
Smiles
N(C(=O)C1=CC=C(C=C1)N2CCN(C)CC2)C=3C4=C(CN(C(CC5=CC=CS5)=O)C4)NN3
Molecular Formula
C23H26N6O2S
Molecular Weight
450.56
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide
CAS Number398493-74-8
PubChem CID11751305
IUPAC Name4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
Molecular FormulaC23H26N6O2S
Molecular Weight450.6
XLogP1.5
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity679
SMILES
CN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3=NNC4=C3CN(C4)C(=O)CC5=CC=CS5
InChI
InChI=1S/C23H26N6O2S/c1-27-8-10-28(11-9-27)17-6-4-16(5-7-17)23(31)24-22-19-14-29(15-20(19)25-26-22)21(30)13-18-3-2-12-32-18/h2-7,12H,8-11,13-15H2,1H3,(H2,24,25,26,31)
InChIKey
BMCKWRUTJXVUFF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-methylpiperazin-1-yl)-N-[5-(2-thiophen-2-ylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide
CAS: 398493-74-8
CID: 11751305
Formula: C23H26N6O2S
MW: 450.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.6
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass450.18379527
Monoisotopic Mass450.18379527
Topological Polar Surface Area113 Ų
Heavy Atom Count32
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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