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JAB-3068

CAT: 0804-HY-131132-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-131132-01Size:5 mg
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Description
JAB-3068 (SHP2-IN-6) is a potent SHP2 inhibitor, extracted from patent WO2017211303A1, compound 7, has an IC50 of 25.8 nM[1].
CAS Number
2169223-48-5
Product Name Alternative
SHP2-IN-6
UNSPSC
12352005
Target
Phosphatase; SHP2
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Protein Tyrosine Kinase/RTK
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/jab-3068.html
Purity
99.44
Solubility
DMSO : 116.67 mg/mL (ultrasonic)
Smiles
CC(N1CC(F)(F)C2=C1C=CC=C2SC3=NC=C(N(CC4)CCC54[C@H](N)COC5)N=C3N)=O
Molecular Formula
C22H26F2N6O2S
Molecular Weight
476.54
References & Citations
[1]Cunbo Ma, et al. Novel heterocyclic derivatives useful as shp2 inhibitors. WO2017211303A1.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Jab-3068

SHP2 Inhibitor JAB-3068 is an orally bioavailable inhibitor of protein tyrosine phosphatase (PTP) non-receptor type 11 (SHP2; Src homology region 2 domain phosphatase; PTPN11), with potential antineoplastic activity. Upon oral administration, SHP2 inhibitor JAB-3068 targets, binds to and inhibits the activity of SHP2. This prevents SHP2-mediated signaling, inhibits MAPK signaling and prevents growth of SHP2-expressing tumor cells. SHP2, an oncoprotein overexpressed in a variety of cancer cell types, regulates cell survival, differentiation and proliferation through activation of the Ras-Raf-MEK-ERK signaling pathway. The Ras-MAPK pathway is often hyperactivated in cancer cells due to specific mutations and rearrangements and are dependent on SHP2 for their oncogenic signaling. SHP2 also regulates programmed cell death 1 (PD-1)-mediated signal transduction and is involved in immune checkpoint modulation.

CAS Number2169223-48-5
PubChem CID132222602
IUPAC Name1-[4-[3-amino-5-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-3,3-difluoro-2H-indol-1-yl]ethanone
Molecular FormulaC22H26F2N6O2S
Molecular Weight476.5
XLogP1.2
Topological Polar Surface Area136
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity740
SMILES
CC(=O)N1CC(C2=C1C=CC=C2SC3=NC=C(N=C3N)N4CCC5(CC4)COC[C@H]5N)(F)F
InChI
InChI=1S/C22H26F2N6O2S/c1-13(31)30-11-22(23,24)18-14(30)3-2-4-15(18)33-20-19(26)28-17(9-27-20)29-7-5-21(6-8-29)12-32-10-16(21)25/h2-4,9,16H,5-8,10-12,25H2,1H3,(H2,26,28)/t16-/m1/s1
InChIKey
HGYTYZKWKUXRKA-MRXNPFEDSA-N
Chemical Structure
2D Structure
2D structure of Jab-3068
CAS: 2169223-48-5
CID: 132222602
Formula: C22H26F2N6O2S
MW: 476.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight476.5
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass476.18060159
Monoisotopic Mass476.18060159
Topological Polar Surface Area136 Ų
Heavy Atom Count33
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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