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PROTAC SMARCA2/4-degrader-28

CAT: 0931-T200190-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T200190-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2409844-88-6
Target
PROTACs, Epigenetic Reader Domain
Related Pathways
PROTAC, Chromatin/Epigenetic
Bioactivity
PROTAC SMARCA2/4-degrader-28 (PROTAC 1) functions as a partial degrader of SMARCA2 and SMARCA4 through the PROTAC-based mechanism.
Smiles
CC=1C2=C(N3C([C@H](CC(N[C@@H]4COCCOCCOC=5C(=CC=C(C5)C6=C(C)N=CS6)CNC(=O)[C@]7(N(C(=O)[C@H]([C@](C)(C)C)NC(=O)COCCOCCOC4)C[C@H](O)C7)[H])=O)N=C2C8=CC=C(Cl)C=C8)=NN=C3C)SC1C
Molecular Formula
C54H68ClN9O11S2
Molecular Weight
1118.75
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

macroPROTAC-1
CAS Number2409844-88-6
PubChem CID145704688
IUPAC NameN-[(5S,7R,11S,23S)-11-tert-butyl-7-hydroxy-34-(4-methyl-1,3-thiazol-5-yl)-4,10,13-trioxo-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.05,9]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
Molecular FormulaC54H68ClN9O11S2
Molecular Weight1118.8
XLogP4.5
Topological Polar Surface Area296
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count6
Heavy Atom Count77
Formal Charge0
Complexity1970
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N[C@H]4COCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=C(C=C(C=C6)C7=C(N=CS7)C)OCCOCCOC4)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C54H68ClN9O11S2/c1-31-33(3)77-53-46(31)47(35-10-12-38(55)13-11-35)59-41(50-62-61-34(4)64(50)53)24-44(66)58-39-27-72-17-14-70-16-19-74-29-45(67)60-49(54(5,6)7)52(69)63-26-40(65)23-42(63)51(68)56-25-37-9-8-36(48-32(2)57-30-76-48)22-43(37)75-21-20-71-15-18-73-28-39/h8-13,22,30,39-42,49,65H,14-21,23-29H2,1-7H3,(H,56,68)(H,58,66)(H,60,67)/t39-,40+,41-,42-,49+/m0/s1
InChIKey
GMEHQGWGMMKWAX-NIQMDXQVSA-N
Chemical Structure
2D Structure
2D structure of macroPROTAC-1
CAS: 2409844-88-6
CID: 145704688
Formula: C54H68ClN9O11S2
MW: 1118.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1118.8
XLogP34.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count6
Exact Mass1117.4168241
Monoisotopic Mass1117.4168241
Topological Polar Surface Area296 Ų
Heavy Atom Count77
Formal Charge0
Complexity1970
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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Alternative Products

CatalogName
GTR19239176-01PROTAC SMARCA2/4-degrader-28
GTR19240411-01PROTAC SMARCA2 degrader-28
GTR19237905-01PROTAC SMARCA2 degrader-4
HY-159455PROTAC SMARCA2/4-degrader-4
HY-159461PROTAC SMARCA2/4-degrader-9
HY-162744PROTAC SMARCA2/4-degrader-31
HY-159453PROTAC SMARCA2/4-degrader-2
GTR19250386-01PROTAC SMARCA2/4 degrader-36
GTR19239935-01PROTAC SMARCA2/4-degrader-35
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