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ERK1/2 inhibitor 9

CAT: 0013-GTR19231162-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231162-01Size:50 mg
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Description
ERK1/2 Inhibitor 9 (Probe 1) is a covalent, sub-micromolar inhibitor effective in cellular models like A375 melanoma. When functionalized with TCO and Tz-Thalidomide, it forms an ERK-CLIPTAC for targeted protein degradation, enabling research into ERK pathway inhibition and proteolysis-targeting chimera (PROTAC) strategies in cancer studies.
CAS Number
2169302-75-2
Field of Research
Pharmacology & Drug Discovery; Cell Biology, Signal Transduction
Smiles
O=C (OC1CCC=CCCC1) NCCC#CC2=NC=CC (=C2) NC3=NC=C (Cl) C (=N3) NC=4C=CC=CC4NC (=O) C=C
Molecular Formula
C31H32ClN7O3
Molecular Weight
586.08
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ERK1/2 inhibitor 9
CAS Number2169302-75-2
PubChem CID168476131
IUPAC Name[(4Z)-cyclooct-4-en-1-yl] N-[4-[4-[[5-chloro-4-[2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]-2-pyridinyl]but-3-ynyl]carbamate
Molecular FormulaC31H32ClN7O3
Molecular Weight586.1
XLogP6
Topological Polar Surface Area130
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count42
Formal Charge0
Complexity982
SMILES
C=CC(=O)NC1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=CC(=NC=C3)C#CCCNC(=O)OC4CCC/C=C\CC4
InChI
InChI=1S/C31H32ClN7O3/c1-2-28(40)37-26-15-8-9-16-27(26)38-29-25(32)21-35-30(39-29)36-23-17-19-33-22(20-23)12-10-11-18-34-31(41)42-24-13-6-4-3-5-7-14-24/h2-4,8-9,15-17,19-21,24H,1,5-7,11,13-14,18H2,(H,34,41)(H,37,40)(H2,33,35,36,38,39)/b4-3-
InChIKey
MEGBFSKPEJSVCC-ARJAWSKDSA-N
Chemical Structure
2D Structure
2D structure of ERK1/2 inhibitor 9
CAS: 2169302-75-2
CID: 168476131
Formula: C31H32ClN7O3
MW: 586.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.1
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass585.2255156
Monoisotopic Mass585.2255156
Topological Polar Surface Area130 Ų
Heavy Atom Count42
Formal Charge0
Complexity982
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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