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Setidegrasib (ASP3082)

CAT: 1568-C18315-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C18315-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2821793-99-9
Synonyms
ASP-3082; KRAS G12D inhibitor 17
SKU
C18315-1mg
Target
PROTAC
Applications
Others
Smiles
CC1=C (SC=N1) C2=CC=C (C=C2) [C@@H] (NC ([C@@H]3C[C@H] (CN3C ([C@H] (C (C) C) N4C=C (N=N4) C5=CC=C (C=C5) COC6=[C@] ([C@]7=C (C (F) =CC8=C7C=NN8) C) C (C9CC9) =CC%10=C6N=C (N=C%10N%11C[C@@H]%12C[C@H]%11CN%12) OC%13CCOCC%13) =O) O) =O) CO
Molecular Formula
C60H65FN12O7S
Additionnal Information
Setidegrasib (KRAS G12D inhibitor 17, ASP3082) is a PROTAC-based KRAS degrader (DC50 = 37 nM) that specifically targets G12D-mutated KRAS protein for degradation. It demonstrates potent inhibition of p-ERK, p-AKT, and p-S6 signaling pathways in AsPC-1 cells. The compound shows significant antitumor efficacy across multiple murine xenograft models. Setidegrasib serves as a research tool for investigating KRAS (G12D) -driven solid tumors. (Blue: VHL ligand ; Black: linker ; Pink: G12D-targeting moiety) .

Chemical Information

Setidegrasib

Setidegrasib is a small molecule drug. The usage of the INN stem '-rasib' in the name indicates that Setidegrasib is a Ras protein inhibitor. Setidegrasib has a monoisotopic molecular weight of 1116.48 Da.

CAS Number2821793-99-9
PubChem CID164875418
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]phenyl]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC60H65FN12O7S
Molecular Weight1117.3
XLogP7.7
Topological Polar Surface Area259
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Heavy Atom Count81
Formal Charge0
Complexity2130
SMILES
CC1=C(C=C2C(=C1C3=C(C=C4C(=C3OCC5=CC=C(C=C5)C6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O)N=C(N=C4N1C[C@@H]3C[C@H]1CN3)OC1CCOCC1)C1CC1)C=NN2)F
InChI
InChI=1S/C60H65FN12O7S/c1-31(2)54(59(77)72-26-41(75)20-50(72)58(76)65-49(28-74)37-11-13-38(14-12-37)56-33(4)63-30-81-56)73-27-48(69-70-73)36-7-5-34(6-8-36)29-79-55-52(51-32(3)46(61)22-47-45(51)24-64-68-47)43(35-9-10-35)21-44-53(55)66-60(80-42-15-17-78-18-16-42)67-57(44)71-25-39-19-40(71)23-62-39/h5-8,11-14,21-22,24,27,30-31,35,39-42,49-50,54,62,74-75H,9-10,15-20,23,25-26,28-29H2,1-4H3,(H,64,68)(H,65,76)/t39-,40-,41+,49-,50-,54-/m0/s1
InChIKey
XXWMEQMGQNHRAF-WFJRNIGCSA-N
Chemical Structure
2D Structure
2D structure of Setidegrasib
CAS: 2821793-99-9
CID: 164875418
Formula: C60H65FN12O7S
MW: 1117.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1117.3
XLogP37.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Exact Mass1116.48039179
Monoisotopic Mass1116.48039179
Topological Polar Surface Area259 Ų
Heavy Atom Count81
Formal Charge0
Complexity2130
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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