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CST905

CAT: 0931-T212278-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T212278-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3094183-98-6
Target
Raf, PROTACs
Related Pathways
MAPK, PROTAC
Bioactivity
CST905 is an efficient PROTAC BRAF-V600E degrader with a DC50 of 18 nM, suitable for cancer research.
Smiles
C(=O)(C=1C=2C(NC1)=NC=C(C2)C3=CC=C(C=C3)N4CCN(CC(N[C@H](C(=O)N5[C@H](C(NCC6=CC=C(C=C6)C7=C(C)N=CS7)=O)C[C@@H](O)C5)C(C)(C)C)=O)CC4)C8=C(F)C(NS(N(CC)C)(=O)=O)=CC=C8F
Molecular Formula
C51H58F2N10O7S2
Molecular Weight
1025.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,4R)-1-[(2S)-2-[[2-[4-[4-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS Number3094183-98-6
PubChem CID168274596
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[4-[4-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC51H58F2N10O7S2
Molecular Weight1025.2
XLogP5.8
Topological Polar Surface Area250
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Heavy Atom Count72
Formal Charge0
Complexity1980
SMILES
CCN(C)S(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)N5CCN(CC5)CC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)NCC7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)F
InChI
InChI=1S/C51H58F2N10O7S2/c1-7-60(6)72(69,70)59-40-17-16-39(52)43(44(40)53)45(66)38-26-55-48-37(38)22-34(25-54-48)32-12-14-35(15-13-32)62-20-18-61(19-21-62)28-42(65)58-47(51(3,4)5)50(68)63-27-36(64)23-41(63)49(67)56-24-31-8-10-33(11-9-31)46-30(2)57-29-71-46/h8-17,22,25-26,29,36,41,47,59,64H,7,18-21,23-24,27-28H2,1-6H3,(H,54,55)(H,56,67)(H,58,65)/t36-,41+,47-/m1/s1
InChIKey
VOFGLMSAVUMRLF-FGUOTCRGSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS: 3094183-98-6
CID: 168274596
Formula: C51H58F2N10O7S2
MW: 1025.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1025.2
XLogP35.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count17
Exact Mass1024.38994290
Monoisotopic Mass1024.38994290
Topological Polar Surface Area250 Ų
Heavy Atom Count72
Formal Charge0
Complexity1980
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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