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PROTAC SMARCA2 degrader-24

CAT: 0931-T200976-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T200976-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2755761-70-5
Target
PROTACs, Epigenetic Reader Domain
Related Pathways
Chromatin/Epigenetic, PROTAC
Bioactivity
PROTAC SMARCA2 degrader-24 (Compound 34) is a SMARCA2 PROTAC degrader with a DC50 of less than 0.1 μM in HeLa cells. It also degrades SMARCA4 in HeLa cells, exhibiting a DC50 greater than 10 μM.
Smiles
C(CN(CCC=1C=C(C(C(=O)N2[C@H](C(N[C@@H](C)C3=CC=C(C=C3)C=4SC=NC4C)=O)C[C@@H](O)C2)C(C)C)ON1)C)N5C[C@]6(N(C=7C(NC6)=NN=C(C7)C8=C(O)C=CC=C8)CC5)[H]
Molecular Formula
C45H56N10O5S
Molecular Weight
849.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,4R)-4-hydroxy-1-[2-[3-[2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]ethyl-methylamino]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS Number2755761-70-5
PubChem CID162711931
IUPAC Name(2S,4R)-4-hydroxy-1-[2-[3-[2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]ethyl-methylamino]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC45H56N10O5S
Molecular Weight849.1
XLogP4.4
Topological Polar Surface Area205
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Heavy Atom Count61
Formal Charge0
Complexity1450
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)C(C4=CC(=NO4)CCN(C)CCN5CCN6[C@H](C5)CNC7=NN=C(C=C76)C8=CC=CC=C8O)C(C)C)O
InChI
InChI=1S/C45H56N10O5S/c1-27(2)41(45(59)55-25-34(56)21-38(55)44(58)48-28(3)30-10-12-31(13-11-30)42-29(4)47-26-61-42)40-20-32(51-60-40)14-15-52(5)16-17-53-18-19-54-33(24-53)23-46-43-37(54)22-36(49-50-43)35-8-6-7-9-39(35)57/h6-13,20,22,26-28,33-34,38,41,56-57H,14-19,21,23-25H2,1-5H3,(H,46,50)(H,48,58)/t28-,33-,34+,38-,41?/m0/s1
InChIKey
YZGBSMGPVYJEEX-VHNHUDNNSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-4-hydroxy-1-[2-[3-[2-[2-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]ethyl-methylamino]ethyl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS: 2755761-70-5
CID: 162711931
Formula: C45H56N10O5S
MW: 849.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight849.1
XLogP34.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count14
Exact Mass848.41558610
Monoisotopic Mass848.41558610
Topological Polar Surface Area205 Ų
Heavy Atom Count61
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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