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ZINC194100678

CAT: 0804-HY-146783Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-146783Size:1 mg
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Description
ZINC194100678 is a potent PAK1 inhibitor with an IC50 value of 8.37 μM. ZINC194100678 can inhibit MDA-MB-231 cell proliferation. ZINC194100678 can be used for researching anticancer[1].
CAS Number
1995025-05-2
UNSPSC
12352005
Hazard Statement
H302-H315-H319
Target
PAK
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Cytoskeleton
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/zinc194100678.html
Solubility
10 mM in DMSO
Smiles
C12=NC=NC(NC3CCOCC3)=C1C=NN2
Molecular Formula
C10H13N5O
Molecular Weight
219.24
Precautions
P264-P270-P280-P302+P352-P305+P351+P338-P330-P362+P364-P501
References & Citations
[1]Zhang J, et al. Design, synthesis and biological evaluation of 1H-pyrazolo [3,4-d]pyrimidine derivatives as PAK1 inhibitors that trigger apoptosis, ER stress and anti-migration effect in MDA-MB-231 cells. Eur J Med Chem. 2020;194:112220.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PAK1

Chemical Information

N-(Tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CAS Number1995025-05-2
PubChem CID150720856
IUPAC NameN-(oxan-4-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
Molecular FormulaC10H13N5O
Molecular Weight219.24
XLogP0.9
Topological Polar Surface Area75.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity233
SMILES
C1COCCC1NC2=NC=NC3=C2C=NN3
InChI
InChI=1S/C10H13N5O/c1-3-16-4-2-7(1)14-9-8-5-13-15-10(8)12-6-11-9/h5-7H,1-4H2,(H2,11,12,13,14,15)
InChIKey
JPVDXNVUNZMZNY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(Tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CAS: 1995025-05-2
CID: 150720856
Formula: C10H13N5O
MW: 219.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.24
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass219.11201006
Monoisotopic Mass219.11201006
Topological Polar Surface Area75.7 Ų
Heavy Atom Count16
Formal Charge0
Complexity233
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

Alternative Products

CatalogName
BUP12708-01ZINC194100678

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