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PROTAC SMARCA2/4-degrader-15

CAT: 0931-T89573-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89573-01Size:10 mg
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CAS Number
2568276-81-1
Bioactivity
PROTAC SMARCA2/4-degrader-15 (Compound I-335) is a PROTAC degrader designed for the catalytic subunits SMARCA2 and SMARCA4 of the SWI/SNF complex. It degrades SMARCA2 in A549 cells with a DC50 of less than 100 nM; similarly, it degrades SMARCA4 in MV411 cells, also with a DC50 of less than 100 nM.
Smiles
NC1=C(N2CC3N(C(C2)CC3)C=4N=CC(=CN4)C5=CC=C(CC(N[C@H](C(=O)N6[C@H](C(NCC7=CC=C(C=C7)C8=C(C)N=CS8)=O)C[C@@H](O)C6)C(C)(C)C)=O)C=C5)C=C(N=N1)C9=C(O)C=CC=C9
Molecular Formula
C50H55N11O5S
Molecular Weight
922.11
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC SMARCA2/4-degrader-15
CAS Number2568276-81-1
PubChem CID167386991
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]phenyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC50H55N11O5S
Molecular Weight922.1
XLogP5.4
Topological Polar Surface Area244
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Heavy Atom Count67
Formal Charge0
Complexity1660
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CC4=CC=C(C=C4)C5=CN=C(N=C5)N6C7CCC6CN(C7)C8=CC(=NN=C8N)C9=CC=CC=C9O)O
InChI
InChI=1S/C50H55N11O5S/c1-29-44(67-28-55-29)33-15-11-31(12-16-33)22-52-47(65)41-20-37(62)27-60(41)48(66)45(50(2,3)4)56-43(64)19-30-9-13-32(14-10-30)34-23-53-49(54-24-34)61-35-17-18-36(61)26-59(25-35)40-21-39(57-58-46(40)51)38-7-5-6-8-42(38)63/h5-16,21,23-24,28,35-37,41,45,62-63H,17-20,22,25-27H2,1-4H3,(H2,51,58)(H,52,65)(H,56,64)/t35?,36?,37-,41+,45-/m1/s1
InChIKey
SECMIPOEDDAVSM-YMNQWFGKSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2/4-degrader-15
CAS: 2568276-81-1
CID: 167386991
Formula: C50H55N11O5S
MW: 922.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight922.1
XLogP35.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass921.41083507
Monoisotopic Mass921.41083507
Topological Polar Surface Area244 Ų
Heavy Atom Count67
Formal Charge0
Complexity1660
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-163868PROTAC SMARCA2/4-degrader-15
HY-163867PROTAC SMARCA2 degrader-15
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
GTR19239259-01PROTAC SMARCA2/4-degrader-25

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