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SHP2/CDK4-IN-1

CAT: 0804-HY-150609Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-150609Size:1 Each
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Description
SHP2/CDK4-IN-1 (compound 10) is an orally active and potent SHP2 and CDK4 dual inhibitor, with IC50 values of 4.3 and 18.2 nM, respectively. SHP2/CDK4-IN-1 effectively induces G0/G1 arrest to prevent the proliferation of TNBC cell lines. SHP2/CDK4-IN-1 shows significant antitumor efficacy in the EMT6 syngeneic mouse model. SHP2/CDK4-IN-1 can be used for triple-negative breast cancer (TNBC) research[1].
CAS Number
2924036-87-1
UNSPSC
12352005
Target
CDK; Phosphatase; SHP2
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease; Protein Tyrosine Kinase/RTK
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/shp2-cdk4-in-1.html
Solubility
10 mM in DMSO
Smiles
CC(C)N1C(C)=NC2=C(C=C(C=C12)C3=NC(NC4=C(C(SC5=NC=C(N=C5)N6CCC7([C@H](N)[C@H](C)OC7)CC6)=CC=N4)Cl)=NC=C3F)F
Molecular Formula
C33H35ClF2N10OS
Molecular Weight
693.21
References & Citations
[1]Chen X, et al. Discovery of a Novel Src Homology-2 Domain Containing Protein Tyrosine Phosphatase-2 (SHP2) and Cyclin-Dependent Kinase 4 (CDK4) Dual Inhibitor for the Treatment of Triple-Negative Breast Cancer. J Med Chem. 2022 May 12;65 (9) :6729-6747.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
CDK4

Chemical Information

Shp2/cdk4-IN-1
CAS Number2924036-87-1
PubChem CID164887497
IUPAC Name(3S,4S)-8-[5-[[3-chloro-2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
Molecular FormulaC33H35ClF2N10OS
Molecular Weight693.2
XLogP5
Topological Polar Surface Area158
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count48
Formal Charge0
Complexity1080
SMILES
C[C@H]1[C@H](C2(CCN(CC2)C3=CN=C(C=N3)SC4=C(C(=NC=C4)NC5=NC=C(C(=N5)C6=CC7=C(C(=C6)F)N=C(N7C(C)C)C)F)Cl)CO1)N
InChI
InChI=1S/C33H35ClF2N10OS/c1-17(2)46-19(4)42-29-21(35)11-20(12-23(29)46)28-22(36)13-41-32(43-28)44-31-27(34)24(5-8-38-31)48-26-15-39-25(14-40-26)45-9-6-33(7-10-45)16-47-18(3)30(33)37/h5,8,11-15,17-18,30H,6-7,9-10,16,37H2,1-4H3,(H,38,41,43,44)/t18-,30+/m0/s1
InChIKey
ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Chemical Structure
2D Structure
2D structure of Shp2/cdk4-IN-1
CAS: 2924036-87-1
CID: 164887497
Formula: C33H35ClF2N10OS
MW: 693.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight693.2
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass692.2372610
Monoisotopic Mass692.2372610
Topological Polar Surface Area158 Ų
Heavy Atom Count48
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19213002-01SHP2/CDK4-IN-1
MBS5767604SHP2 IN-1
A19099-50SHP2 IN-1 50mg
A19099-25SHP2 IN-1 25mg
MBS3601055-01CDK4-IN-1
A19099-100SHP2 IN-1 100mg
A19099-5SHP2 IN-1 5mg
GTR19212979-01SHP2/HDAC-IN-1
A19099-10SHP2 IN-1 10mg
A19099-1SHP2 IN-1 1mg

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