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Anticancer agent 231

CAT: 0931-T88660-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T88660-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128519-30-2
Target
ERK
Related Pathways
MAPK
Bioactivity
Anticanceragent 231 (compound P5) is a tyrosine kinase inhibitor with an IC50 value of 3.95 μM. It targets the EGFR-ERK1/2 signaling pathway, reducing cell viability, proliferation, migration, and cancer stemness in triple-negative breast cancer (TNBC) cells, potentially playing a significant role in the treatment of TNBC.
Smiles
ClC=1C=CC(=CC1)C2=NN(C=3C=CC=CC3)C(C4=CC=C(C=C4)N(C)C)C2
Molecular Formula
C23H22ClN3
Molecular Weight
375.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CAS Number128519-30-2
PubChem CID2861640
IUPAC Name4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
Molecular FormulaC23H22ClN3
Molecular Weight375.9
XLogP5.8
Topological Polar Surface Area18.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity498
SMILES
CN(C)C1=CC=C(C=C1)C2CC(=NN2C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H22ClN3/c1-26(2)20-14-10-18(11-15-20)23-16-22(17-8-12-19(24)13-9-17)25-27(23)21-6-4-3-5-7-21/h3-15,23H,16H2,1-2H3
InChIKey
OCLKWPRGEPXEIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CAS: 128519-30-2
CID: 2861640
Formula: C23H22ClN3
MW: 375.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.9
XLogP35.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass375.1502254
Monoisotopic Mass375.1502254
Topological Polar Surface Area18.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity498
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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