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Tizaterkib (hexanedioic acid)

CAT: 0804-HY-111483ASize: 1 EachDry Ice: NoHazardous: No
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Description
Tizaterkib hexanedioic acid (example 18) is a potent and selective ERK2 inhibitor, with an IC50 of 0.6 nM[1].
CAS Number
2097416-93-6
UNSPSC
12352005
Target
ERK
Type
Reference compound
Related Pathways
MAPK/ERK Pathway; Stem Cell/Wnt
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/tizaterkib-hexanedioic-acid.html
Solubility
10 mM in DMSO
Smiles
OC(CCCCC(O)=O)=O.O=C1C2=NC(C3=NC(NC4=CC=NN4C)=NC=C3C)=CN2C[C@@H](N1CC5=CC(F)=C(C=C5)F)COC.[1/2]
Molecular Formula
C24H24F2N8O2.1/2C6H10O4
Molecular Weight
567.57
References & Citations
[1]WARD, Richard, Andrew, et al. DIHYDROIMIDAZOPYRAZINONE DERIVATIVES USEFUL IN THE TREATMENT OF CANCER. WO2017080979A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
ERK2

Chemical Information

Tizaterkib hemiadipate
CAS Number2097416-93-6
PubChem CID166177309
IUPAC Namebis((6R)-7-[(3,4-difluorophenyl)methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one);hexanedioic acid
Molecular FormulaC54H58F4N16O8
Molecular Weight1135.1
Topological Polar Surface Area281
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count22
Rotatable Bond Count19
Heavy Atom Count82
Formal Charge0
Complexity881
SMILES
CC1=CN=C(N=C1C2=CN3C[C@@H](N(C(=O)C3=N2)CC4=CC(=C(C=C4)F)F)COC)NC5=CC=NN5C.CC1=CN=C(N=C1C2=CN3C[C@@H](N(C(=O)C3=N2)CC4=CC(=C(C=C4)F)F)COC)NC5=CC=NN5C.C(CCC(=O)O)CC(=O)O
InChI
InChI=1S/2C24H24F2N8O2.C6H10O4/c2*1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15;7-5(8)3-1-2-4-6(9)10/h2*4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31);1-4H2,(H,7,8)(H,9,10)/t2*16-;/m11./s1
InChIKey
CVUSZGPVIVLUKZ-XQAUMGQKSA-N
Chemical Structure
2D Structure
2D structure of Tizaterkib hemiadipate
CAS: 2097416-93-6
CID: 166177309
Formula: C54H58F4N16O8
MW: 1135.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1135.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count22
Rotatable Bond Count19
Exact Mass1134.45596552
Monoisotopic Mass1134.45596552
Topological Polar Surface Area281 Ų
Heavy Atom Count82
Formal Charge0
Complexity881
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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