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SHP2-D26

CAT: 0013-GTR19189059-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189059-02Size:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SHP2-D26 is a potent, proteolysis-targeting chimera (PROTAC) that selectively degrades SHP2 by recruiting the VHL E3 ligase, requiring neddylation and proteasome activity. It is a valuable research tool for investigating SHP2-dependent signaling in cancer and RASopathies, applicable in both cellular and in vivo models.
CAS Number
2458219-65-1
Field of Research
Metabolism Research, Pharmacology & Drug Discovery, Signal Transduction
Smiles
C ([C@@H] (NC (CCCCCCCCN1CCN (C (CCC (NC2=C (Cl) C (SC=3C (N) =NC (=CN3) N4CCC (C) (N) CC4) =CC=C2) =O) =O) CC1) =O) [C@] (C) (C) C) (=O) N5[C@H] (C (N[C@@H] (C) C6=CC=C (C=C6) C=7SC=NC7C) =O) C[C@@H] (O) C5
Molecular Formula
C56H79ClN12O6S2
Molecular Weight
1115.9
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,4R)-1-((S)-2-(9-(4-(4-((3-((3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl)thio)-2-chlorophenyl)amino)-4-oxobutanoyl)piperazin-1-yl)nonanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide
CAS Number2458219-65-1
PubChem CID155930583
IUPAC Name(2S,4R)-1-[(2S)-2-[9-[4-[4-[3-[3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-2-chloroanilino]-4-oxobutanoyl]piperazin-1-yl]nonanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC56H79ClN12O6S2
Molecular Weight1115.9
XLogP6.2
Topological Polar Surface Area299
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count23
Heavy Atom Count77
Formal Charge0
Complexity1920
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCN4CCN(CC4)C(=O)CCC(=O)NC5=C(C(=CC=C5)SC6=NC=C(N=C6N)N7CCC(CC7)(C)N)Cl)O
InChI
InChI=1S/C56H79ClN12O6S2/c1-36(38-17-19-39(20-18-38)49-37(2)61-35-76-49)62-52(74)42-32-40(70)34-69(42)54(75)50(55(3,4)5)65-45(71)16-11-9-7-8-10-12-25-66-28-30-68(31-29-66)47(73)22-21-46(72)63-41-14-13-15-43(48(41)57)77-53-51(58)64-44(33-60-53)67-26-23-56(6,59)24-27-67/h13-15,17-20,33,35-36,40,42,50,70H,7-12,16,21-32,34,59H2,1-6H3,(H2,58,64)(H,62,74)(H,63,72)(H,65,71)/t36-,40+,42-,50+/m0/s1
InChIKey
XJSPAQRZSJUBLB-WQFCSRJTSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(9-(4-(4-((3-((3-amino-5-(4-amino-4-methylpiperidin-1-yl)pyrazin-2-yl)thio)-2-chlorophenyl)amino)-4-oxobutanoyl)piperazin-1-yl)nonanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide
CAS: 2458219-65-1
CID: 155930583
Formula: C56H79ClN12O6S2
MW: 1115.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1115.9
XLogP36.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count23
Exact Mass1114.5375483
Monoisotopic Mass1114.5375483
Topological Polar Surface Area299 Ų
Heavy Atom Count77
Formal Charge0
Complexity1920
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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