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PROTAC K-Ras Degrader-4

CAT: 0931-T206045-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T206045-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2938169-99-2
Target
Kras, PROTACs, Ras
Related Pathways
PROTAC, MAPK, GPCR/G Protein
Bioactivity
PROTAC K-Ras Degrader-4 (Compound 4) is a proteolysis-targeting chimera (PROTAC) molecule designed to selectively degrade oncogenic mutants of K-Ras, effectively degrading KRASG12D in the GP5d cell line and KRASG12V in SW620 cells with DC50 of 1 nM and 13 nM, respectively; it concomitantly inhibits the downstream MAPK signaling pathway and represents a novel therapeutic strategy for cancer research targeting previously undruggable Ras mutations.
Smiles
C[C@]1(C2=C(SC(N)=C2C#N)CCC1)C3=NC(=NO3)C4=NC(=NC=C4)N5[C@@H](C)CN(CCCCOC=6C=C([C@H](C(=O)N7[C@H](C(NCC8=CC=C(C=C8)C9=C(C)N=CS9)=O)C[C@@H](O)C7)C(C)C)ON6)CCC5
Molecular Formula
C50H60N12O6S2
Molecular Weight
989.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CAS Number2938169-99-2
PubChem CID169449366
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC50H60N12O6S2
Molecular Weight989.2
XLogP7.3
Topological Polar Surface Area295
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count16
Heavy Atom Count70
Formal Charge0
Complexity1800
SMILES
C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=NOC(=C6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)NCC8=CC=C(C=C8)C9=C(N=CS9)C)O
InChI
InChI=1S/C50H60N12O6S2/c1-29(2)41(47(65)62-27-34(63)22-37(62)46(64)54-25-32-11-13-33(14-12-32)43-31(4)55-28-69-43)38-23-40(58-67-38)66-21-7-6-18-60-19-9-20-61(30(3)26-60)49-53-17-15-36(56-49)45-57-48(68-59-45)50(5)16-8-10-39-42(50)35(24-51)44(52)70-39/h11-15,17,23,28-30,34,37,41,63H,6-10,16,18-22,25-27,52H2,1-5H3,(H,54,64)/t30-,34+,37-,41+,50-/m0/s1
InChIKey
YIBGZBSCYLTBRE-GMDSDUMKSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
CAS: 2938169-99-2
CID: 169449366
Formula: C50H60N12O6S2
MW: 989.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight989.2
XLogP37.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count16
Exact Mass988.42002003
Monoisotopic Mass988.42002003
Topological Polar Surface Area295 Ų
Heavy Atom Count70
Formal Charge0
Complexity1800
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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