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PROTAC SMARCA2/4-degrader-8

CAT: 0931-T88872-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T88872-01Size:10 mg
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CAS Number
2568507-14-0
Bioactivity
PROTAC SMARCA2/4-degrader-8 (Compound I-502) is a PROTAC degrader targeting the catalytic subunit SMARCA of the SWI/SNF complex. It degrades SMARCA2 in A549 and MV411 cells with a DC50 of <100 nM and SMARCA4 in MV411 cells, also exhibiting a DC50 of <100 nM.
Smiles
NC1=C(N2CC3N(C(C2)CC3)C=4N=CC(=CN4)C5CCC(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)CC5)C=C(N=N1)C9=C(O)C=CC=C9
Molecular Formula
C50H61N11O5S
Molecular Weight
928.16
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PROTAC SMARCA2 degrader-15
CAS Number2568507-14-0
PubChem CID167386846
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]cyclohexyl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC50H61N11O5S
Molecular Weight928.2
XLogP6
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)CC4CCC(CC4)C5=CN=C(N=C5)N6C7CCC6CN(C7)C8=CC(=NN=C8N)C9=CC=CC=C9O)O
InChI
InChI=1S/C50H61N11O5S/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/h5-8,11-12,15-16,21,23-24,28,30,32,35-37,41,45,62-63H,9-10,13-14,17-20,22,25-27H2,1-4H3,(H2,51,58)(H,52,65)(H,56,64)/t30?,32?,35?,36?,37-,41+,45-/m1/s1
InChIKey
FJLMAFZCCWWNOZ-BOXUEZMPSA-N
Chemical Structure
2D Structure
2D structure of PROTAC SMARCA2 degrader-15
CAS: 2568507-14-0
CID: 167386846
Formula: C50H61N11O5S
MW: 928.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight928.2
XLogP36
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count13
Exact Mass927.45778526
Monoisotopic Mass927.45778526
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-159460PROTAC SMARCA2/4-degrader-8
HY-161882PROTAC SMARCA2 degrader-8
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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