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PROTAC K-Ras Degrader-1

CAT: 0931-T13844-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T13844-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2378258-52-5
Target
Ras, PROTACs
Related Pathways
GPCR/G Protein, PROTAC, MAPK
Purity
0.9805
Bioactivity
PROTAC K-Ras Degrader-1 is a PROTAC degrader based on the Cereblon E3 ligand, capable of degrading K-Ras.
Smiles
O(C[C@@H]1C[C@@H](OCCOCCOCCOCCNC2=C3C(C(=O)N(C3=O)C4C(=O)NC(=O)CC4)=CC=C2)CN1C)C5=NC(=C6C(CN(CC6)C=7C8=C(C=CC7)C=CC=C8)=N5)N9C[C@H](CC#N)N(C(C=C)=O)CC9
Molecular Formula
C53H62N10O10
Molecular Weight
999.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC K-Ras Degrader-1
CAS Number2378258-52-5
PubChem CID139579413
IUPAC Name2-[(2S)-4-[2-[[(2S,4R)-4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
Molecular FormulaC53H62N10O10
Molecular Weight999.1
XLogP3.7
Topological Polar Surface Area221
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count22
Heavy Atom Count73
Formal Charge0
Complexity1970
SMILES
CN1C[C@@H](C[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=CC=CC=C54)C(=N2)N6CCN([C@H](C6)CC#N)C(=O)C=C)OCCOCCOCCOCCNC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C53H62N10O10/c1-3-47(65)62-22-21-61(31-36(62)16-18-54)49-40-17-20-60(44-13-6-9-35-8-4-5-10-39(35)44)33-43(40)56-53(58-49)73-34-37-30-38(32-59(37)2)72-29-28-71-27-26-70-25-24-69-23-19-55-42-12-7-11-41-48(42)52(68)63(51(41)67)45-14-15-46(64)57-50(45)66/h3-13,36-38,45,55H,1,14-17,19-34H2,2H3,(H,57,64,66)/t36-,37-,38+,45?/m0/s1
InChIKey
KGFCORDWMRCVAC-VYIZRSQBSA-N
Chemical Structure
2D Structure
2D structure of PROTAC K-Ras Degrader-1
CAS: 2378258-52-5
CID: 139579413
Formula: C53H62N10O10
MW: 999.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight999.1
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count17
Rotatable Bond Count22
Exact Mass998.46503821
Monoisotopic Mass998.46503821
Topological Polar Surface Area221 Ų
Heavy Atom Count73
Formal Charge0
Complexity1970
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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