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ERK1/2 inhibitor 9

CAT: 0931-T78190-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T78190-01Size:5 mg
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CAS Number
2169302-75-2
Target
ERK
Related Pathways
MAPK
Bioactivity
ERK1/2 Inhibitor 9 (Probe 1), a covalent antagonist of ERK1/2, exhibits sub-micromolar efficacy in cellular assays (A375 GI50=0.47 μM) and facilitates the reduction of phospho-ERK1/2 levels. When conjugated with trans-cyclo-octene (TCO) and Tz-Thalidomide (tetrazine-tagged Thalidomide), it forms the corresponding ERK-CLIPTAC, promoting targeted ERK1/2 degradation [1].
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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