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ERK1/2 inhibitor 8

CAT: 0931-T63331-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63331-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2648368-43-6
Target
Others, ERK
Related Pathways
Others, MAPK
Bioactivity
ERK1/2 inhibitor 8 is a potent ERK inhibitor, targeting ERK2 with an IC50 of 0.48 nM.
Smiles
C(N1C2(C3=C(C1=O)N=C(S3)C4=NC(NC=5N(C)N=CC5)=NC=C4C)COC2)C6=CC(Cl)=CC=C6
Molecular Formula
C23H20ClN7O2S
Molecular Weight
493.97
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

ERK1/2 inhibitor 8
CAS Number2648368-43-6
PubChem CID156460908
IUPAC Name5'-[(3-chlorophenyl)methyl]-2'-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]spiro[oxetane-3,6'-pyrrolo[3,4-d][1,3]thiazole]-4'-one
Molecular FormulaC23H20ClN7O2S
Molecular Weight494.0
XLogP2.8
Topological Polar Surface Area126
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity776
SMILES
CC1=CN=C(N=C1C2=NC3=C(S2)C4(COC4)N(C3=O)CC5=CC(=CC=C5)Cl)NC6=CC=NN6C
InChI
InChI=1S/C23H20ClN7O2S/c1-13-9-25-22(27-16-6-7-26-30(16)2)29-17(13)20-28-18-19(34-20)23(11-33-12-23)31(21(18)32)10-14-4-3-5-15(24)8-14/h3-9H,10-12H2,1-2H3,(H,25,27,29)
InChIKey
AYSQKFWYWKVYSQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ERK1/2 inhibitor 8
CAS: 2648368-43-6
CID: 156460908
Formula: C23H20ClN7O2S
MW: 494.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.0
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass493.1087718
Monoisotopic Mass493.1087718
Topological Polar Surface Area126 Ų
Heavy Atom Count34
Formal Charge0
Complexity776
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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GTR19166157-01ERK1/2 inhibitor 2
HY-W838814ERK1/2 inhibitor 12
VID71990-01Erk1/2 inhibitor 1
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HY-142437ERK1/2 inhibitor 8
MBS5816338ERK1/2 Inhibitor 4
GTR19249589-01ERK1/2 inhibitor 13
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MBS5806808ERK1/2 Inhibitor 6
MBS5805611ERK1/2 Inhibitor 7

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