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SHP389

CAT: 0804-HY-114453-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-114453-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SHP389 is an allosteric SHP2 inhibitor, with an IC50 of 36 nM for both SHP2 and p-ERK[1].
CAS Number
2235394-90-6
Product Name Alternative
2-APV; DL-2-Amino-5-phosphonovaleric acid
UNSPSC
12352005
Target
Phosphatase; SHP2
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease; Protein Tyrosine Kinase/RTK
Applications
Metabolism-sugar/lipid metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/shp389.html
Purity
98.03
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1C2=C(C3=C(Cl)C(NC4CC4)=NC=C3)NN=C2N=C(N(CC5)CCC65[C@H](N)[C@H](C)OC6)N1C
Molecular Formula
C23H29ClN8O2
Molecular Weight
484.98
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

6-((3S,4S)-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(3-chloro-2-(cyclopropylamino)pyridin-4-yl)-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CAS Number2235394-90-6
PubChem CID124147932
IUPAC Name6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)-4-pyridinyl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
Molecular FormulaC23H29ClN8O2
Molecular Weight485.0
XLogP1.4
Topological Polar Surface Area125
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count34
Formal Charge0
Complexity832
SMILES
C[C@H]1[C@H](C2(CCN(CC2)C3=NC4=NNC(=C4C(=O)N3C)C5=C(C(=NC=C5)NC6CC6)Cl)CO1)N
InChI
InChI=1S/C23H29ClN8O2/c1-12-18(25)23(11-34-12)6-9-32(10-7-23)22-28-19-15(21(33)31(22)2)17(29-30-19)14-5-8-26-20(16(14)24)27-13-3-4-13/h5,8,12-13,18H,3-4,6-7,9-11,25H2,1-2H3,(H,26,27)(H,29,30)/t12-,18+/m0/s1
InChIKey
URUPFUYPXLMTMT-KPZWWZAWSA-N
Chemical Structure
2D Structure
2D structure of 6-((3S,4S)-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-3-(3-chloro-2-(cyclopropylamino)pyridin-4-yl)-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CAS: 2235394-90-6
CID: 124147932
Formula: C23H29ClN8O2
MW: 485.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight485.0
XLogP31.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass484.2101999
Monoisotopic Mass484.2101999
Topological Polar Surface Area125 Ų
Heavy Atom Count34
Formal Charge0
Complexity832
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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CatalogName
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